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# 1 Introduction

## 1 Introduction

The conjectured equivalence between string theory on anti-de Sitter (AdS) spaces (times some compact manifold) and certain superconformal gauge theories living on the boundary of AdS  has led to an increasing interest in solutions of gauged supergravities that preserve some fraction of supersymmetry. On the CFT side, these supergravity vacua could correspond to an expansion around non-zero vacuum expectation values of certain operators, or describe a holographic renormalization group flow . In that way, one can study strongly coupled field theories using classical supergravity solutions. Of particular interest in this context are solutions that describe black holes , domain walls  or strings .

In our paper we will concentrate on five-dimensional $`N=2`$ gauged supergravity coupled to vector multiplets, which is relevant for holographic descriptions of field theories in four dimensions with less than maximal supersymmetry. In particular, we give a systematic treatment of supersymmetric domain walls and strings. Using the tools of very special geometry, which underlies the considered supergravity theory, allows to obtain the most general domain wall preserving half of the supersymmetries. This solution, which describes a holographic renormalization group flow, turns out to be given in terms of the Weierstrass elliptic function. We show that the RG flow is a so-called vev flow, and derive the holographic beta and $`𝒞`$-functions. The geometry has a curvature singularity signaling nontrivial IR physics. Applying the existing criteria for allowed singularities we obtain conditions that the invariants of the elliptic function must satisfy.

Magnetically charged string-like solutions of gauged supergravities in five dimensions have been derived first in . In  it was suggested that solutions interpolating between AdS5 and AdS3 $`\times `$ H2 have a holographic interpretation as a four-dimensional CFT that is given a relevant perturbation and flows to a two-dimensional CFT in the IR. This aspect was then elaborated by Maldacena and Nuñez . In the present work, magnetically charged strings preserving one quarter of the supersymmetries will be studied in more detail. In particular, we show that for the case of constant scalar fields the solutions are given in terms of functions that satisfy the Liouville equation. They can thus be classified according to their monodromy, which can be elliptic, hyperbolic or parabolic. The monodromy is determined by the Liouville momentum, which turns out to be related to the curvature of the two-dimensional Riemann surfaces into which the space transverse to the strings is sliced.

We furthermore investigate general product space compactifications of the five-dimensional theory. These geometries preserve half of the supersymmetries and are of the form AdS3 $`\times `$ S2 or AdS3 $`\times `$ H2. It will be shown that topological transitions from the former to the latter case can appear when one moves in moduli space. In certain cases the product geometries can arise as near-horizon limit of the one quarter supersymmetric strings mentioned above. One has then supersymmetry enhancement near the horizon.

The remainder of this paper is organized as follows: In order to make the paper self-contained, we briefly review $`D=5`$, $`N=2`$ gauged supergravity coupled to vector multiplets in section 2. In section 3 we write down a general ansatz for supersymmetric solutions that includes both string-like and domain wall configurations. The Killing spinor equations are analyzed and a flow equation for the scalar fields is obtained. In section 4 we derive the most general half supersymmetric domain wall solution and discuss its holographic interpretation. In the following section, the fixed points of the flow equation are studied, and it is shown that they lead either to magnetically charged strings with constant scalars or to product space geometries. We discuss the connection of the magnetic strings with Liouville theory, and show the possibility of topological transitions for the product space “compactifications”. In section 6 a new magnetic string solution with varying scalars is presented, and its holographic interpretation is briefly discussed. Electrically charged solutions are considered in section 7. We conclude with some final remarks in section 8.

## 2 $`D=5`$, $`N=2`$ Gauged Supergravity

We start with a brief description of five-dimensional $`N=2`$ $`U(1)`$-gauged supergravity theories. The fields of these theories consist of a graviton $`g_{\mu \nu }`$, gravitino $`\psi _\mu `$, $`n`$ vector potentials $`A_\mu ^I`$ ($`I=1,2,\mathrm{},n`$), $`n1`$ gauginos $`\lambda _i`$ and $`n1`$ scalars $`\varphi ^i`$ ($`i=1,2,\mathrm{},n1`$). The bosonic part of the Lagrangian is given by

$$e^1=\frac{1}{2}R+g^2V\frac{1}{4}G_{IJ}F_{\mu \nu }^IF^{J\mu \nu }\frac{1}{2}𝒢_{ij}_\mu \varphi ^i^\mu \varphi ^j+\frac{e^1}{48}ϵ^{\mu \nu \rho \sigma \lambda }C_{IJK}F_{\mu \nu }^IF_{\rho \sigma }^JA_\lambda ^K,$$
(2.1)
where $`\mu ,\nu `$ are spacetime indices, $`R`$ is the scalar curvature, $`F_{\mu \nu }^I`$ denote the abelian field-strength tensors of the vectors $`A_\mu ^I`$, and $`e=\sqrt{g}`$ is the determinant of the fünfbein $`e_\mu ^a`$. The scalar potential $`V`$ is given by

$$V(X)=V_IV_J\left(6X^IX^J\frac{9}{2}𝒢^{ij}_iX^I_jX^J\right),$$
(2.2)
where $`V_I`$ are constants, $`_i`$ denotes a partial derivative with respect to the scalar field $`\varphi ^i`$ and $`X^I=X^I(\varphi ^i)`$ are real scalars satisfying the condition $`𝒱=\frac{1}{6}C_{IJK}X^IX^JX^K=1`$. Moreover, $`G_{IJ}`$ and $`𝒢_{ij}`$ can be expressed in terms of the homogeneous cubic polynomial $`𝒱`$ which defines a “very special geometry” ,

$$G_{IJ}=\frac{1}{2}\frac{}{X^I}\frac{}{X^J}\mathrm{log}𝒱|_{𝒱=1},𝒢_{ij}=_iX^I_jX^JG_{IJ}|_{𝒱=1}.$$

Further useful relations can be found in appendix A. We note that if the five-dimensional theory is obtained by gauging a supergravity theory coming from a Calabi-Yau compactification of M-theory, then $`𝒱`$ is the intersection form, $`X^I`$ and $`X_I=\frac{1}{6}C_{IJK}X^JX^K`$ correspond to the size of the two- and four-cycles and $`C_{IJK}`$ are the intersection numbers of the Calabi-Yau threefold.

The supersymmetry transformations of the gravitino $`\psi _\mu `$ and the gauginos $`\lambda _i`$ in a bosonic background read

$`\delta \psi _\mu `$ $`=`$ $`(𝒟_\mu +{\displaystyle \frac{i}{8}}X_I(\mathrm{\Gamma }_\mu {}_{}{}^{\nu \rho }4\delta _\mu {}_{}{}^{\nu }\mathrm{\Gamma }_{}^{\rho })F_{\nu \rho }^I+{\displaystyle \frac{1}{2}}g\mathrm{\Gamma }_\mu X^IV_I)ϵ,`$ (2.3)
$`\delta \lambda _i`$ $`=`$ $`\left({\displaystyle \frac{3}{8}}\mathrm{\Gamma }^{\mu \nu }F_{\mu \nu }^I_iX_I{\displaystyle \frac{i}{2}}𝒢_{ij}\mathrm{\Gamma }^\mu _\mu \varphi ^j+{\displaystyle \frac{3i}{2}}gV_I_iX^I\right)ϵ,`$ (2.4)
where $`ϵ`$ is the supersymmetry parameter and $`𝒟_\mu `$ is the fully gauge and gravitationally covariant derivative

$$𝒟_\mu ϵ=\left[_\mu +\frac{1}{4}\omega _{\mu ab}\mathrm{\Gamma }^{ab}\frac{3i}{2}gV_IA_\mu ^I\right]ϵ.$$
(2.5)
Here, $`\omega _{\mu ab}`$ denotes the spin connection and $`\mathrm{\Gamma }^\mu `$ are Dirac matrices111We use the metric $`\eta _{ab}=(,+,+,+,+)`$, $`\{\mathrm{\Gamma }^a,\mathrm{\Gamma }^b\}=2\eta ^{ab}`$, and $`\mathrm{\Gamma }^{a_1a_2\mathrm{}a_n}=\mathrm{\Gamma }^{[a_1}\mathrm{\Gamma }^{a_2}\mathrm{}\mathrm{\Gamma }^{a_n]}`$..

## 3 Supersymmetric String Solutions

As a general ansatz for supersymmetric string-like solutions we consider metrics of the form

$$ds^2=e^{2V}(dt^2+dz^2)+e^{2W}(dr^2+r^2d\mathrm{\Omega }_k^2),$$
(3.1)
where $`V`$ and $`W`$ are functions of the radial coordinate $`r`$ only222We apologize for using the same symbol $`V`$ for the scalar potential and for the function appearing in the metric (3.1), but the meaning should be clear from the context., and $`d\mathrm{\Omega }_k^2`$ denotes the standard metric on a two-dimensional surface $`\mathrm{\Sigma }_k`$ of constant scalar curvature $`2k`$, where $`k=0,\pm 1`$. An explicit form is

$$d\mathrm{\Omega }_k^2=d\theta ^2+F_k^2(\theta )d\varphi ^2,$$
(3.2)
with

$$F_k(\theta )=\{\begin{array}{cc}1,\hfill & k=0\hfill \\ \mathrm{sin}\theta ,\hfill & k=1\hfill \\ \mathrm{sinh}\theta ,\hfill & k=1.\hfill \end{array}$$
(3.3)
Clearly $`\mathrm{\Sigma }_k`$ is a quotient space of the universal coverings $`\text{𝔼}^2`$ ($`k=0`$), S2 ($`k=1`$) or H2 ($`k=1`$).

With the choice (3.1), the fünfbein reads

$$e_t^0=e_z^1=e^V,e_r^2=e^W,e_\theta ^3=e^Wr,e_\varphi ^4=e^WrF_k,$$
(3.4)
and the nonvanishing components of the spin connection are given by

$`\omega _t^{02}`$ $`=`$ $`e^{VW}V^{},`$
$`\omega _z^{12}`$ $`=`$ $`e^{VW}V^{},`$
$`\omega _\theta ^{23}`$ $`=`$ $`(W^{}r+1),`$ (3.5)
$`\omega _\varphi ^{24}`$ $`=`$ $`(W^{}r+1)F_k,`$
$`\omega _\varphi ^{34}`$ $`=`$ $`F_k^{},`$
where a prime denotes a derivative.

In five dimensions, strings can carry magnetic charges under the one-form potentials $`A^I`$, so we assume that the gauge fields have only a magnetic part, i. e.

$$F_{\theta \varphi }^I=kq^IF_k(\theta ),A_\varphi ^I=kq^IF_k(\theta )𝑑\theta .$$
(3.6)
Note that $`F^I`$ is essentially the Kähler form on $`\mathrm{\Sigma }_k`$.

Plugging the spin connection (3.5) and the magnetic fields (3.6) into the supersymmetry transformations of the gravitino (2.3), we obtain for the Killing spinors $`ϵ`$ the equations

$`_tϵ+{\displaystyle \frac{1}{2}}e^{VW}V^{}\mathrm{\Gamma }_{02}ϵ+{\displaystyle \frac{i}{4}}kZe^{V2W}r^2\mathrm{\Gamma }_{034}ϵ+{\displaystyle \frac{1}{2}}ge^VX^IV_I\mathrm{\Gamma }_0ϵ`$ $`=`$ $`0,`$
$`_zϵ+{\displaystyle \frac{1}{2}}e^{VW}V^{}\mathrm{\Gamma }_{12}ϵ+{\displaystyle \frac{i}{4}}kZe^{V2W}r^2\mathrm{\Gamma }_{134}ϵ+{\displaystyle \frac{1}{2}}ge^VX^IV_I\mathrm{\Gamma }_1ϵ`$ $`=`$ $`0,`$
$`_rϵ+{\displaystyle \frac{i}{4}}kZe^Wr^2\mathrm{\Gamma }_{234}ϵ+{\displaystyle \frac{1}{2}}ge^WX^IV_I\mathrm{\Gamma }_2ϵ`$ $`=`$ $`0,`$
$`_\theta ϵ{\displaystyle \frac{1}{2}}(W^{}r+1)\mathrm{\Gamma }_{23}ϵ{\displaystyle \frac{i}{2}}kZe^Wr^1\mathrm{\Gamma }_4ϵ+{\displaystyle \frac{1}{2}}ge^WrX^IV_I\mathrm{\Gamma }_3ϵ`$ $`=`$ $`0,`$
$`_\varphi ϵ{\displaystyle \frac{1}{2}}(W^{}r+1)F_k\mathrm{\Gamma }_{24}ϵ{\displaystyle \frac{1}{2}}F_k^{}\mathrm{\Gamma }_{34}ϵ+{\displaystyle \frac{i}{2}}kZe^Wr^1F_k\mathrm{\Gamma }_3ϵ`$
$`+{\displaystyle \frac{1}{2}}ge^WrF_kX^IV_I\mathrm{\Gamma }_4ϵ{\displaystyle \frac{3i}{2}}gkV_Iq^I{\displaystyle F_k𝑑\theta ϵ}`$ $`=`$ $`0,`$ (3.7)
where $`Z=X_Iq^I`$ denotes the magnetic central charge.
We choose as partial supersymmetry breaking conditions

$$\mathrm{\Gamma }_{34}ϵ=iϵ,\mathrm{\Gamma }_2ϵ=ϵ.$$
(3.8)
This preserves one quarter of the original supersymmetries, i. e. , it reduces the number of real supercharges from eight to two.

The integrability conditions following from Eqns. (3.7) yield

$`_tϵ=_zϵ=_\theta ϵ=_\varphi ϵ=0,`$
$`kZ={\displaystyle \frac{2}{3}}e^Wr(rV^{}rW^{}1),`$ (3.9)
$`gX^IV_I={\displaystyle \frac{1}{3}}e^W(2V^{}+W^{}+r^1),`$ (3.10)
as well as the charge quantization condition

$$V_Iq^I=\frac{1}{3g}.$$
(3.11)
Notice that (3.11), together with $`\mathrm{\Gamma }_{34}ϵ=iϵ`$, implies the twisting

$$\omega ^{34}=3gV_IA^I,$$
(3.12)
where $`\omega ^{34}`$ is the spin connection on $`\mathrm{\Sigma }_k`$.

Using (3.9) and (3.10), the radial equation can be easily solved, to give

$$ϵ=e^{\frac{1}{2}V}ϵ_0,$$
(3.13)
where $`ϵ_0`$ denotes a constant spinor subject to the constraints (3.8). When the Eqns. (3.9), (3.10), (3.11) and (3.13) hold, the Killing spinor equations (3.7) are all satisfied. What remains are the supersymmetry transformations of the gauginos (2.4), which yield

$$\left[e^{2W}\frac{k}{r^2}G_{IJ}q^J+\frac{3}{2}e^W_rX_I+3gV_I\right](_iX^I)ϵ=0,$$
(3.14)
and thus, keeping in mind that $`X_I_iX^I=0`$,

$$e^{2W}\frac{k}{r^2}G_{IJ}q^J+\frac{3}{2}e^W_rX_I+3gV_I=\gamma (r)X_I,$$
(3.15)
where $`\gamma (r)`$ is some function of $`r`$ that can be determined by contracting (3.15) with $`X^I`$. In this way one obtains

$$\gamma (r)=\frac{3}{2}e^{2W}\frac{kZ}{r^2}+3gX^IV_I.$$
(3.16)
Using (3.16), (3.9) and (3.10) in (3.15), we finally get the “flow equation” for the scalars,

$$e^{2W}\frac{k}{r^2}G_{IJ}q^J+\frac{3}{2}e^W_rX_I+3gV_I+3e^WX_IV^{}=0.$$
(3.17)
## 4 The Case $`k=0`$: Domain Walls

Let us first consider the case of a flat manifold $`\mathrm{\Sigma }_k`$, i. e. $`k=0`$, which will turn out to be completely integrable, with solutions given in terms of Weierstrass elliptic functions. Below we will see that the metric assumes then the form of a domain wall. For $`k=0`$ we obtain from Eqn. (3.9)

$$V^{}=W^{}+r^1,$$
(4.1)
and hence from (3.10)

$$gX^IV_I=e^W(W^{}+r^1).$$
(4.2)
Using (4.1) in the flow equation (3.17), we get for the scalars $`X_I`$

$$\frac{1}{2}e^WX_I^{}+gV_I+e^WX_I(W^{}+r^1)=0,$$
(4.3)
which is easily solved to give

$$X_I=e^{2W}r^2[2gV_Ie^{3W}r^2𝑑r+C_I],$$
(4.4)
where the $`C_I`$ denote integration constants. In what follows it will be useful to introduce the quantities

$`a`$ $`=`$ $`C^{IJK}V_IV_JV_K,b=C^{IJK}V_IV_JC_K,`$
$`c`$ $`=`$ $`C^{IJK}V_IC_JC_K,d=C^{IJK}C_IC_JC_K,`$ (4.5)
with $`C^{IJK}`$ defined in (A.4). Let us furthermore define the function

$$y(u)=9ae^{3(W+u)}𝑑u+\frac{9}{2}g^2b,$$
(4.6)
where the new radial coordinate $`u`$ is given by $`u=\mathrm{ln}gr`$. Plugging (4.4) into Eqn. (A.7), we obtain then the differential equation

$$\dot{y}^2=4y^3g_2yg_3,$$
(4.7)
where a dot denotes a derivative with respect to $`u`$ and

$$g_2=243g^4(b^2ac),g_3=\frac{729}{2}g^6(3abca^2d2b^3).$$
(4.8)
The general solution of Eqn. (4.7) is given by

$$y=\mathrm{}(u+\gamma ),$$
(4.9)
where $`\mathrm{}(u)`$ denotes the Weierstrass elliptic function, and $`\gamma `$ is an integration constant, which we will put equal to zero without loss of generality. $`g_2`$ and $`g_3`$ are the invariants that are related to the periods $`\omega _1`$ and $`\omega _2`$ of the Weierstrass elliptic function by the Eisenstein series

$$g_2=60\underset{m,n}{}{}_{}{}^{}\mathrm{\Omega }_{m,n}^{4},g_3=140\underset{m,n}{}{}_{}{}^{}\mathrm{\Omega }_{m,n}^{6},$$
(4.10)
where $`\mathrm{\Omega }_{m,n}=2m\omega _1+2n\omega _2`$.

Our supergravity solution is thus given by

$$X_I=\dot{f}^{\frac{2}{3}}[2gV_If+C_I],$$
(4.11)
$$ds^2=\dot{f}^{\frac{2}{3}}[g^2dt^2+g^2dz^2+du^2+d\mathrm{\Omega }_0^2],$$
(4.12)
with $`f(u)`$ defined by

$$f(u)=g^3e^{3(W+u)}𝑑u=\frac{y(u)}{9g^3a}+\frac{b}{2ga}.$$
(4.13)
Note that also Eqn. (4.2), which has not been used above, is satisfied by this solution. From (4.12) we see that the metric is conformally flat like the one of AdS5, but in contrast to the latter, our solution preserves only part of the supersymmetries, and nonconstant scalar fields are turned on.

Using the expansion

$$\mathrm{}(u)=u^2+𝒪(u^2)$$
(4.14)
for $`u0`$, one sees that asymptotically the solution (4.12) approaches AdS5 in Poincaré coordinates, and should thus have a dual CFT interpretation. In order to investigate this point further, we expand also the scalars,

$$\mathrm{ln}X_I\mathrm{ln}X_I^0=\frac{9}{2}g^2\left[\frac{C_I}{V_I}ab\right]u^2+𝒪(u^4),$$
(4.15)
where $`X_I^0=V_I(2/9a)^{1/3}`$. Let us focus for a moment on the STU model (which will be discussed in more detail in section 6). This model can be obtained by compactification of ten-dimensional type IIB supergravity , and has two independent scalars with mass squared $`m^2=4g^2`$. They are thus dual to operators of dimension $`\mathrm{\Delta }=2`$ . For this dimension, the scalars $`\mathrm{ln}(X_I/X_I^0)`$ behave as $`u^2\mathrm{ln}u`$ or $`u^2`$ for $`u0`$ . The first kind of behaviour corresponds to the non-normalizable mode associated to the insertion of an operator . From (4.15) we see that in our case the operators dual to the bulk scalars are not inserted. Instead, we have a so-called vev flow333See e. g. ., corresponding to a change of vacuum in the dual field theory, in which the operator is given a vev.

Let us now come back to the case of an arbitrary number of vector multiplets, and note that one can cast the solution (4.12) into the domain wall form

$$ds^2=d\rho ^2+e^{2\omega }ds_4^2,$$
(4.16)
where the new radial coordinate $`\rho `$ is defined by $`d\rho =\dot{f}^{1/3}du`$, $`e^{2\omega }=\dot{f}^{2/3}`$, and $`ds_4^2`$ denotes the flat Minkowski metric in four dimensions. (4.16), together with the scalars (4.11), represent the most general domain wall solution to $`D=5`$, $`N=2`$ gauged supergravity coupled to vector multiplets. From (4.16) we can compute the holographic $`𝒞`$-function of the renormalization group flow, given by

$$𝒞\left(\frac{d\omega }{d\rho }\right)^3,$$
(4.17)
which yields in our case

$$𝒞\frac{\dot{f}^4}{\ddot{f}^3}.$$
(4.18)
Furthermore, if we use (4.2) as well as $`e^\omega =re^W`$, we can rewrite the flow equation (4.3) in the form

$$e^\omega \frac{dX_I}{de^\omega }=\beta _I,$$
(4.19)
where

$$\beta _I=\frac{2(\delta _I{}_{}{}^{J}X_IX^J)V_J}{X^KV_K}.$$
(4.20)
As the scalars $`X_I`$ represent coupling constants for the dual operators, and the function $`e^\omega `$ determines the physical scale of the dual field theory, we recognize (4.19) as the Callan-Symanzik equation, with the $`I`$-th beta function given by (4.20).

Notice that for $`k=0`$, supersymmetry is actually enhanced from one quarter to one half, because the constraint $`\mathrm{\Gamma }_{34}ϵ=iϵ`$ in (3.8) can be dropped in this case. The Killing spinors for the domain wall solution (4.16), (4.11) read

$$ϵ=|\dot{f}|^{1/6}ϵ_0,$$
(4.21)
where the constant spinor is subject to the constraint $`\mathrm{\Gamma }_2ϵ_0=ϵ_0`$.

In general, the solution (4.12) has a curvature singularity for $`\dot{f}=0`$, e. g. the scalar curvature reads

$$R=\frac{4}{3\dot{f}^{8/3}}[\ddot{f}^22\dot{f}\stackrel{\dot{}\dot{}\dot{}}{f}].$$
(4.22)
In our case, the invariants $`g_2`$, $`g_3`$ are real, so that $`\mathrm{}(u)`$ is real for $`u\text{}`$, and one has a real and an imaginary period (although these are not primitive periods for $`\mathrm{\Delta }g_2^327g_3^2<0`$). This means that if we start from $`u=0`$ (AdS region) and go to positive values of $`u`$ (following the RG trajectory), we will eventually reach a point $`u=u_0`$ where $`\dot{\mathrm{}}(u)`$ vanishes. The appearance of this curvature singularity is a signal of nontrivial IR physics. According to Gubser’s criterion , large curvatures in geometries of the form (4.16) are allowed only if the scalar potential is bounded above in the solution444It is straightforward to show that the coordinate $`\rho `$ used in (4.16) assumes a finite value for $`uu_0`$, so Gubser’s criterion applies.. Let us see what this restriction implies here. To this end, we start from the potential in the form (A.9), and use the expression (4.11) for the scalars. This yields

$$V(X)=6\mathrm{}(u)(9a/\dot{\mathrm{}}(u))^{2/3}.$$
(4.23)
As $`(9a/\dot{\mathrm{}}(u))^{2/3}`$ is always positive, and goes to $`+\mathrm{}`$ for $`\dot{\mathrm{}}(u)0`$, we must have $`\mathrm{}(u_0)<0`$ in order that the potential be bounded above in the solution. It is straightforward to show that this implies

$$\mathrm{\Delta }g_2^327g_3^2<0\mathrm{and}g_3<0.$$
(4.24)
Apart from that, there is another physically admissible solution for $`g_2=g_3=0`$. In this degenerate case one has $`\mathrm{}(u)=1/u^2`$, so the metric reduces to that of AdS5.

It would be interesting to lift a solution with a “bad” singularity to ten dimensions. This is feasible e. g. for the STU model. Probably this leads to pathologies of D3-branes with negative tension and negative charges. We will not attempt to do this here.

A special case appears if the integration constants $`C_I`$ in (4.4) vanish. One has then from (4.7) after some simple algebra

$$\dot{f}^2=\frac{2}{3}\ddot{f}f.$$
(4.25)
In other words, the Schwarzian derivative $`(2\ddot{f}f3\dot{f}^2)/2f^2`$ vanishes. Using $`f=e^{3W}r^2𝑑r`$ following from (4.13), the differential equation (4.25) yields

$$e^Wr=C(W^{}r+1),$$
(4.26)
$`C`$ denoting an integration constant. (4.26) is actually a first integral of the Liouville equation with zero “momentum”. To see this, consider the Liouville equation

$$\mathrm{\Delta }W=\mu e^{2W},$$
(4.27)
where $`\mu >0`$ is a constant, in spherical coordinates $`(r,\sigma )`$, for Liouville fields $`W`$ independent of the angular coordinate $`\sigma `$. In this case one has from (4.27)

$$W^{\prime \prime }+\frac{W^{}}{r}=\mu e^{2W}.$$
(4.28)
The action from which (4.28) follows is invariant under the transformation $`r\lambda r`$, $`WW2\mathrm{ln}\lambda `$, with $`\lambda \text{}^+`$. The first integral associated to this invariance is

$$(W^{}r+1)^2=\mu r^2e^{2W}p^2,$$
(4.29)
where the integration constant $`p`$ is essentially the Liouville momentum . Comparing with (4.26), we see that $`W`$ has zero momentum, and corresponds thus to a parabolic Liouville solution , given by

$$e^W=\frac{C}{r\mathrm{ln}gr}.$$
(4.30)
One can now use (4.30) in (4.4) to determine the scalar fields, with the result

$$X_I=gCV_I,$$
(4.31)
and thus the scalars are forced to be constants in the case $`k=0`$, $`C_I=0`$.

Determining finally $`V`$ from (4.1) yields the metric

$$ds^2=\frac{C^2}{\mathrm{ln}^2gr}[dt^2+dz^2+\frac{dr^2}{r^2}+d\mathrm{\Omega }_0^2].$$
(4.32)
Introducing the coordinate $`u=\mathrm{ln}gr`$, one easily sees that (4.32) is AdS5 in Poincaré coordinates, and thus preserves all supersymmetries.

## 5 Fixed Points of the Flow Equation

We now come back to the case of general $`k`$, and would like to determine the fixed points of the flow equation (3.17), i. e. , the points where $`_rX_I=0`$, and thus

$$e^{2W}\frac{k}{r^2}G_{IJ}q^J+3gV_I+3e^WX_IV^{}=0.$$
(5.1)
From (3.9) and (3.10) we get

$$V^{}=\frac{1}{2r^2}kZe^WgX^IV_Ie^W.$$
(5.2)
Inserting this into (5.1) yields

$$e^{2W}\frac{k}{r^2}(G_{IJ}q^J+\frac{3}{2}ZX_I)+3g(V_IX_IX^JV_J)=0.$$
(5.3)
Obviously we have to distinguish two cases, namely $`e^Wr`$ constant and $`e^Wr`$ not constant. Let us first study the latter case. From the foregoing equation we have then

$$X^I=\frac{q^I}{Z},X_I=\frac{V_I}{X^JV_J}.$$
(5.4)
The values $`X^I=q^I/Z`$ for the scalars are exactly the ones which extremize the magnetic central charge $`Z`$555This is analogous to the extremal electric central charge for black holes in the ungauged theory .. The critical value of $`Z`$ reads

$$Z=\left(\frac{1}{6}C_{IJK}q^Iq^Jq^K\right)^{\frac{1}{3}}.$$
(5.5)
Using $`q^I=ZX^I`$ in the charge quantization condition (3.11), one obtains

$$X^IV_I=\frac{1}{3gZ}.$$
(5.6)
We will now show that similar to the case $`k=0`$, the Liouville equation appears also for $`k=\pm 1`$. To see this, define the field $`\mathrm{\Phi }`$ by

$$e^{2\mathrm{\Phi }}=e^{2W}+\frac{3kZ^2}{r^2}.$$
(5.7)
Making use of (3.9), (3.10) and (5.6), it is straightforward to show that

$$(\mathrm{\Phi }^{}r+1)^2=\frac{r^2}{9Z^2}e^{2\mathrm{\Phi }}\frac{k}{3},$$
(5.8)
which is again a first integral of the Liouville equation, with momentum given by $`p^2=k/3`$, as can be seen by comparing with (4.29). The field $`\mathrm{\Phi }`$ satisfies thus the Liouville equation

$$\mathrm{\Phi }^{\prime \prime }+\frac{\mathrm{\Phi }^{}}{r}=\frac{1}{9Z^2}e^{2\mathrm{\Phi }}.$$
(5.9)
For $`k=1`$, we have real momentum, so the solution is hyperbolic ,

$$e^{2\mathrm{\Phi }}=\frac{3Z^2}{r^2\mathrm{sin}^2\left(\frac{\mathrm{ln}gr}{\sqrt{3}}\right)},$$
(5.10)
whereas for $`k=1`$ (imaginary momentum), the solution is elliptic,

$$e^{2\mathrm{\Phi }}=\frac{3Z^2}{r^2\mathrm{sinh}^2\left(\frac{\mathrm{ln}gr}{\sqrt{3}}\right)}.$$
(5.11)
Determining also $`V`$ from (5.2), one obtains finally for the metric

$$ds^2=\frac{k}{\mathrm{cos}(p\mathrm{ln}gr)\mathrm{sin}^2(p\mathrm{ln}gr)}(dt^2+dz^2)+\frac{3kZ^2}{r^2}\mathrm{cot}^2(p\mathrm{ln}gr)(dr^2+r^2d\mathrm{\Omega }_k^2),$$
(5.12)
with the Liouville momentum $`p=\sqrt{k/3}`$. (5.12) coincides with the solutions found in , which are written here in different coordinates that make the connection with Liouville theory more evident666It is worth pointing out that also the magnetic branes of Einstein-Maxwell-AdS gravity in arbitrary dimension considered in  can be written in terms of functions satisfying the Liouville equation.. We observe that the line element (5.12) is invariant under the transformations $`gr1/gr`$ or $`grgr\mathrm{exp}(2\pi n/p)`$, where $`n\text{}`$. In terms of the coordinate $`u=\mathrm{ln}gr`$ this means $`uu`$ or $`uu+2\pi n/p`$. Note that $`p`$ is real only for $`k=1`$. In this case, one encounters a naked curvature singularity for $`pu=\pi /2`$. For $`k=1`$, the singularity is hidden by a horizon, which appears for $`u\mathrm{}`$. The solution approaches AdS3 $`\times `$ H2 near the horizon. It will be shown below that this geometry has enhanced supersymmetry. Notice finally that the conformal boundary of the solution (5.12) is reached for $`u0`$.

We come now to the case where $`e^Wr`$ is constant. From (3.1) one sees that this corresponds to a product space $`M_3\times \mathrm{\Sigma }_k`$, with $`M_3`$ a three-manifold to be determined below. Let us decompose $`q^I`$ and $`V_I`$ in a part parallel to $`X^I`$ and a part orthogonal to $`X^I`$,

$`q^I`$ $`=`$ $`ZX^I+ZP^I{}_{J}{}^{}a_{}^{J},`$ (5.13)
$`V_I`$ $`=`$ $`X^JV_JX_I+c_JP^J{}_{I}{}^{},`$ (5.14)
where $`P^I{}_{J}{}^{}=\delta ^I{}_{J}{}^{}X^IX_J`$ is a projector satisfying $`P^I{}_{J}{}^{}X_{}^{J}=X_IP^I{}_{J}{}^{}=0`$, and $`a^I`$, $`c_I`$ parametrize the parts orthogonal to $`X^I`$. Plugging the above decompositions into (5.1) and eliminating $`V^{}`$ by means of (3.9) yields

$`kZ`$ $`=`$ $`gr_0^2X^IV_I,`$ (5.15)
$`d_I`$ $`=`$ $`{\displaystyle \frac{kZ}{3gr_0^2}}G_{IJ}b^J,`$ (5.16)
where we defined $`r_0=e^Wr`$, $`b^I=P^I{}_{J}{}^{}a_{}^{J}`$ and $`d_I=c_JP^J_I`$. Using Eqns. (5.13), (5.14) and (5.16) in (5.15), one gets

$$r_0^2=kZ^2[G_{IJ}b^Ib^J3].$$
(5.17)
From (5.17) we conclude that $`k=1`$ for $`G_{IJ}b^Ib^J>3`$, and $`k=1`$ for $`G_{IJ}b^Ib^J<3`$. For $`G_{IJ}b^Ib^J=3`$ an interesting topological transition occurs777In  only the case $`b^I=0`$ was considered. This leads to $`k=1`$.. Start e. g. with positive $`G_{IJ}b^Ib^J3`$, so that $`k=1`$, i. e. $`\mathrm{\Sigma }_k`$ is a two-sphere. Let then $`G_{IJ}b^Ib^J3`$ go to zero, which means that the radius $`r_0`$ goes to zero, so that the S2 shrinks to a point. When $`G_{IJ}b^Ib^J3`$ changes sign to become negative, the two-manifold $`\mathrm{\Sigma }_k`$ restarts to blow up, but now as a hyperbolic space H2. These topological transitions are similar to the ones considered in 888Note however that in  cycles in the internal Calabi-Yau manifold shrink to zero and then blow up into a different Calabi-Yau, whereas in our case the moduli $`X^I`$ do not go to zero at the transition.. Let us examine in more detail the transition point. Using (5.13) and (A.2), one easily shows that $`G_{IJ}b^Ib^J=3`$ is equivalent to

$$C_{IJK}q^Iq^JX^K=0.$$
(5.18)
It would be interesting to understand the meaning of this topological transition in the dual conformal field theory.

We still have to determine the function $`V`$. Integrating Eqn. (3.9) one obtains

$$e^{2V}=(gr)^{3kZ/r_0}.$$
(5.19)
If we finally introduce the new coordinate $`\rho `$ defined by $`(g\rho )^2=(gr)^{3kZ/r_0}`$, the five-dimensional metric reads

$$ds^2=(g\rho )^2(dt^2+dz^2)+\left(\frac{2r_0^2}{3kZ}\right)^2\frac{d\rho ^2}{\rho ^2}+r_0^2d\mathrm{\Omega }_k^2,$$
(5.20)
so that the manifold is AdS3 $`\times \mathrm{\Sigma }_k`$.

It turns out that in the case of constant $`e^Wr`$, the constraint $`\mathrm{\Gamma }_2ϵ=ϵ`$ on the Killing spinors can be dropped, so that we only impose $`\mathrm{\Gamma }_{34}ϵ=iϵ`$. The above product space solutions preserve thus half of the supersymmetry. The Killing spinors read

$$ϵ=e^{V/2}P\left[1+\frac{3kZ}{2r_0^2}(\mathrm{\Gamma }_0t+\mathrm{\Gamma }_1z)\right]\mathrm{\Pi }ϵ_0+e^{V/2}(1P)\mathrm{\Pi }ϵ_0,$$
(5.21)
where we defined the projectors $`P=(1+\mathrm{\Gamma }_2)/2`$, $`\mathrm{\Pi }=(1i\mathrm{\Gamma }_{34})/2`$, and $`ϵ_0`$ denotes an arbitrary constant spinor.

## 6 Nonconstant Scalars and $`k=\pm 1`$

We now consider the flow equation (3.17) for the case of nonconstant scalar fields and $`k=\pm 1`$. To be specific, we consider the STU model which has only one intersection number $`C_{123}=1`$ nonzero. This model can be embedded into gauged $`N=4`$ and $`N=8`$ supergravity as well. Furthermore, it can be obtained by compactification of ten-dimensional type IIB supergravity . This allows to lift the solutions presented below to ten dimensions.

The prepotential reads

$$𝒱=STU=1.$$
(6.1)
Taking $`S=X^1`$, $`T=X^2`$ and $`U=X^3`$ one gets for the matrix $`G^{IJ}`$

$$G^{IJ}=2\left(\begin{array}{ccc}S^2& & \\ & T^2& \\ & & U^2\end{array}\right).$$
(6.2)
Without loss of generality we assume $`V_I=1/3`$. Considering $`S`$ as the dependent field (i. e. $`S=1/TU`$) we find for the potential

$$V(X)=2(\frac{1}{U}+\frac{1}{T}+TU),$$
(6.3)
which has a minimum $`V_{min}(U=T=1)=6`$.

The equations to solve are given in appendix B. Maldacena and Nuñez  found solutions to these equations with nonconstant scalars for the special case $`T=U`$ and $`q^2=q^3=0`$, where the operator dual to $`\mathrm{ln}T`$ is inserted. We will present here a different solution, where the operators dual to the bulk scalars are not inserted, but instead they are given a vev by a change of vacuum in the dual field theory.

In appendix B it is shown that for the STU model, a special solution to the Eqns. (3.9), (3.10), (3.11) and (3.17) is given by

$`q^1=q^2=q^3={\displaystyle \frac{1}{3g}},`$
$`ds^2=e^{\frac{k}{6}u^2}u^2\left[1{\displaystyle \frac{k}{6}}u^2\right]^{2/3}(dt^2+dz^2)+g^2u^2\left[1{\displaystyle \frac{k}{6}}u^2\right]^{4/3}(du^2+d\mathrm{\Omega }_k^2),`$
$`S=U=\left[1{\displaystyle \frac{k}{6}}u^2\right]^{1/3},`$ (6.4)
$`T=S^2,`$
where again $`u=\mathrm{ln}gr`$. The conformal boundary is approached for $`u0`$. As in (4.15) we can expand the moduli for $`u0`$, and see that they behave as the normalizable mode, so that the dual operators are not inserted. Note that if $`k=1`$, the above metric becomes singular for $`u^2=6`$. In order to decide whether this singularity is allowed or not, one cannot use the criterion of , because strictly speaking this applies only to geometries of the domain wall form. We can however lift our solution to ten dimensions using the rules given in , and then use the criterion of  which states that the component $`g_{00}`$ of the ten-dimensional metric should not increase as we approach the singularity. In our case it is easy to show that $`g_{00}`$ blows up like $`(1u^2/6)^1`$, so that the singularity would not be allowed according to .

## 7 Electric Solutions

One can try to find an electric analogue of (3.1). An obvious ansatz would be

$$ds^2=e^{2V}(dx^2+dy^2)+e^{2W}(dr^2+r^2d\sigma _k^2),$$
(7.1)
where again $`V`$ and $`W`$ are functions of $`r`$ only, and $`d\sigma _k^2`$ denotes the standard metric on two-dimensional Minkowski space ($`k=0`$), de Sitter space dS2 ($`k=1`$) or anti-de Sitter space AdS2 ($`k=1`$). A possible choice is

$$d\sigma _k^2=dt^2+f_k^2(t)dz^2,$$
(7.2)
with

$$f_k(\theta )=\{\begin{array}{cc}1,\hfill & k=0\hfill \\ \mathrm{sinh}t,\hfill & k=1\hfill \\ \mathrm{sin}t,\hfill & k=1.\hfill \end{array}$$
(7.3)
For the gauge fields we take

$$F_{tz}^I=kq^If_k(t),A_z^I=kq^If_k(t)𝑑t.$$
(7.4)
Using projection conditions on the Killing spinors analogous to (3.8), one finds that the charge quantization condition is now given by

$$V_Iq^I=\frac{1}{3ig},$$
(7.5)
so that either the charges $`q^I`$ or the coupling constant $`g`$ have to be imaginary, which is of course unphysical. Nevertheless the possibility of having imaginary coupling constant $`g`$ suggests that supersymmetric electric solutions of the type considered here might exist in the exotic de Sitter supergravity theories introduced by Hull .

## 8 Final Remarks

We conclude this paper by pointing out some possible extensions of the work presented here. First of all, one notes that for the magnetic strings, the solutions with parabolic, hyperbolic or elliptic monodromy (cf. Eqns. (4.30), (5.10) and (5.11)) essentially coincide with the Weierstrass elliptic function $`\mathrm{}(u)`$ (with $`u=\mathrm{ln}gr`$) for the degenerate case where the discriminant $`\mathrm{\Delta }=g_2^327g_3^2`$ vanishes (see e. g. ). This suggests that there might exist more general magnetically charged string solutions, whose metric is given in terms of elliptic functions. If these solutions preserve some supersymmetry, it is clear from the results of our paper that nonconstant scalars have to be turned on in this case.

Furthermore, it would be interesting to find the nonextremal or rotating generalizations999In four dimensions, the rotating generalization of the magnetically charged, one quarter supersymmetric soliton was found in . of the supersymmetric strings found here. Holographically, this would correspond to considering respectively field theories at finite temperature or on a rotating manifold.

We hope to report on these points in a future publication.

## Acknowledgements

This work was partially supported by INFN, MURST and by the European Commission RTN program HPRN-CT-2000-00131, in which S. L. C. and D. K. are associated to the University of Torino. The authors would like to thank J. Maldacena and W. Mück for clarifying correspondence.

## Appendix A Useful Relations in Very Special Geometry

We list here some useful relations that can be proven using the techniques of very special geometry:

$$_iX_I=\frac{2}{3}G_{IJ}_iX^J,X_I=\frac{2}{3}G_{IJ}X^J.$$
(A.1)
$$G_{IJ}=\frac{9}{2}X_IX_J\frac{1}{2}C_{IJK}X^K,$$
(A.2)
$$G^{IJ}=2X^IX^J6C^{IJK}X_K,$$
(A.3)
where the $`C^{IJK}`$ are defined by

$$C^{IJK}=\delta ^{II^{}}\delta ^{JJ^{}}\delta ^{KK^{}}C_{I^{}J^{}K^{}}.$$
(A.4)
Eqn. (A.3) can be shown using the “adjoint identity”

$$C_{IJK}C_{J^{}(LM}C_{PQ)K^{}}\delta ^{JJ^{}}\delta ^{KK^{}}=\frac{4}{3}\delta _{I(L}C_{MPQ)}$$
(A.5)
of the associated Jordan algebra . Using (A.3) one obtains furthermore

$$X^I=\frac{9}{2}C^{IJK}X_JX_K,$$
(A.6)
and

$$\frac{9}{2}C^{IJK}X_IX_JX_K=1.$$
(A.7)
The scalar potential (2.2) can also be written as

$$V(X)=9V_IV_J\left(X^IX^J\frac{1}{2}G^{IJ}\right).$$
(A.8)
Using (A.3), this can be cast into the form

$$V(X)=27C^{IJK}V_IV_JX_K.$$
(A.9)
## Appendix B Solutions with nonconstant Scalars for $`k=\pm 1`$

For the STU model considered in section 6, we introduce the rescaled fields $`x^I=re^WX^I`$ so that $`x^1x^2x^3=r^3e^{3W}`$. The equations (3.11), (3.10), (3.9) and (3.17) become

$`g{\displaystyle \underset{I}{}}q^I=1,`$ (B.1)
$`g{\displaystyle \underset{I}{}}x^I=\left(2\dot{V}+\dot{W}+1\right),`$ (B.2)
$`k{\displaystyle \underset{I}{}}{\displaystyle \frac{q^I}{x^I}}=2\left(\dot{W}+1\dot{V}\right),`$ (B.3)
$`kq^I\dot{x}^I+2gx^{I2}+(2\dot{V}+\dot{W}+1)x^I=0,`$ (B.4)
where the dot denotes a derivative with respect to $`u=\mathrm{ln}gr`$. Using (B.2) in (B.4) we find

$`kq^1+\dot{x}^1+g(x^1+x^2+x^3)x^1=0,`$
$`kq^2+\dot{x}^2+g(x^1x^2+x^3)x^2=0,`$ (B.5)
$`kq^3+\dot{x}^3+g(x^1+x^2x^3)x^3=0.`$
Note that from $`x^1x^2x^3=r^3e^{3W}`$ we derive

$`3(\dot{W}+1)={\displaystyle \underset{I}{}}{\displaystyle \frac{\dot{x}^I}{x^I}},`$ (B.6)
which confronted with the sum of (B.2) and (B.3) gives the consistency condition

$`{\displaystyle \underset{I}{}}{\displaystyle \frac{\dot{x}^I}{x^I}}=g{\displaystyle \underset{I}{}}x^Ik{\displaystyle \underset{I}{}}{\displaystyle \frac{q^I}{x^I}},`$ (B.7)
which is satisfied by the system (B.5).

One can then solve the Eqns. (B.5) and use $`x^1x^2x^3=r^3e^{3W}`$ to find $`W`$ and finally (B.2) or (B.3) to determine $`V`$ so that

$`ds^2=({\displaystyle \underset{I}{}}x^I)^{\frac{1}{3}}e^{g{\scriptscriptstyle _Jx^Jdu}}(dt^2+dz^2)+({\displaystyle \underset{I}{}}x^I)^{\frac{2}{3}}(du^2+d\mathrm{\Omega }_k^2).`$ (B.8)
If we introduce the functions

$`y^1=x^1+x^2x^3,`$
$`y^2=x^1x^2x^3,`$
$`y^3=x^1x^2+x^3,`$
and the constants

$`Q^1=k(q^1+q^2q^3),`$
$`Q^2=k(q^1q^2q^3),`$
$`Q^3=k(q^1q^2+q^3),`$
the system (B.5) becomes

$`Q^1\dot{y}^1+gy^2y^3=0,`$ (B.9)
$`Q^2\dot{y}^2+gy^1y^3=0,`$ (B.10)
$`Q^3\dot{y}^3+gy^1y^2=0.`$ (B.11)
From (B.9) and (B.10) one finds

$`y^1+y^2=e^{g{\scriptscriptstyle y^3𝑑u}}\left[(Q^1+Q^2){\displaystyle e^{g{\scriptscriptstyle y^3𝑑u}}𝑑u}+K_+\right],`$
$`y^1y^2=e^{g{\scriptscriptstyle y^3𝑑u}}\left[(Q^1Q^2){\displaystyle e^{g{\scriptscriptstyle y^3𝑑u}}𝑑u}+K_{}\right],`$
where $`K_\pm `$ denote integration constants. Using these expressions in (B.11) one obtains an integro-differential equation for $`y^3`$ which is quite complicated. However a solution can be found e. g. in the simple case $`Q^1+Q^2=0`$ and $`K_+=0`$. This corresponds to

$$q^1=q^3,q^2=\frac{1}{g}2q^1.$$

If we introduce the function

$$h=Q^1e^{g{\scriptscriptstyle y^3𝑑u}}𝑑u+\frac{K_{}}{2},$$

we obtain

$$y^1=y^2=Q^1\frac{h}{\dot{h}}.$$

Eqn. (B.11) becomes

$`_u^2\mathrm{ln}\dot{h}=gQ^3\left({\displaystyle \frac{gQ^1h}{\dot{h}}}\right)^2.`$ (B.12)
A special solution can be found using the ansatz

$`h(u)=h_0e^{\alpha u^2},`$ (B.13)
which solves (B.12) if

$$\alpha =\frac{g}{2}Q^3,Q^1=\pm Q^3.$$

Choosing the plus101010The minus sign leads to a solution where some of the moduli $`X^I`$ become negative. We discard this unphysical case. we get the solution (6.4).


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# Electronic-vibrational coupling in single-molecule devices

## Abstract

Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of higher-harmonic peaks in another. We study the different manifestations of electronic-vibrational coupling in inelastic and elastic electron transport through single molecules. For the case of inelastic transport, higher harmonics are shown to be damped by additional small factors beyond powers of the electron-vibration coupling constant $`\lambda `$. Two mechanisms greatly increase the size of secondary peaks in inelastic transport: coupling between electron transport and spatial motion of the molecule, and the “pumping” of higher vibrational modes of the molecule when vibrational excitations do not completely relax between electron transits.

Electronic devices made from single molecules offer both a new means of observing fundamental physics, such as the Kondo effect park ; mceuen , and the potential to circumvent the device size limitations of silicon electronics reed . Transport in molecular electronic devices is strongly affected by several mechanisms that are negligible in ordinary semiconductor electronics. An example is the observation of molecular vibrational modes in DC transport measurements on single-molecule devices made from fullerenes alivisatos  and other organic molecules zhitenev . Coupling between molecular vibrations and the electronic states responsible for transport was also proposed as an explanation for the strong temperature dependence of the current through single molecules williams .

There are also experiments, however, in which the electronic-vibrational coupling appears quite weak, as in the STM measurements on an adsorbed molecule reported in ho . This paper discusses the most important mechanisms for electronic-vibrational effects in transport through single molecules. The fact that different experiments probe different mechanisms explains much of the observed variation. The apparent coupling measured in an experiment depends on whether elastic or inelastic tunneling is being probed; whether transport electrons “pump” the molecule into higher vibrational states; and whether the molecule’s motion affects its coupling to the leads. Our calculations are based on single-level Einstein-type models for electron-phonon coupling, and in what follows both “phonon” and “vibrational mode” describe the vibrational states of the active molecule.

The chief simplifying assumptions in our calculations are that the system is at zero temperature ($`T=0`$) and off resonance, so that the conductance per molecule $`g\frac{e^2}{h}`$. For the systems under consideration the phonon energy $`\mathrm{}\omega `$ and bare level width $`\mathrm{\Gamma }`$ are both typically larger than the experimental temperature. Under the assumption that incident electrons reach the molecule in its ground state, the vibrational modes of the molecule appear first as inelastic steps in the differential conductance (when an electron passing through leaves behind one or more phonons), and then as subpeaks of resonant-tunneling (elastic) peaks. The height of inelastic steps is shown to fall off much more rapidly with phonon number $`n`$ than the weight of elastic subpeaks, explaining the lack of higher-harmonic peaks in ho . This results from an orthogonality constraint and hence should hold beyond the simple Einstein model used here.

The transport of electrons becomes more complex when the phonons excited by one electron’s passing through do not have time to relax before the next electron arrives: there is a nonthermal steady-state of phonon occupancies on the molecule, and high phonon-number states are “pumped” as soon as the bias voltage is larger than the phonon energy. We also consider a model where electron hopping on/off the molecule is modified by vibrational excitations, motivated by the experiments alivisatos ; zhitenev . The final part of the paper discusses which predictions of the idealized Einstein-type models can be expected to apply more generally. Quantities such as overlap integrals and electron-phonon coupling strength, which here are taken as inputs, can be calculated ab initio with moderate accuracy diventra  for specific molecular systems.

The Einstein Hamiltonian for an electronic level of energy $`ϵ_d`$ and a single vibrational mode of energy $`\mathrm{}\omega `$ is

$$H_d=\mathrm{}\omega b^{}b+ϵ_dc^{}c+\lambda \mathrm{}\omega c^{}c(b+b^{}).$$
(1)
This Hamiltonian conserves electron number: the zero-electron state with $`p`$ phonons, $`|0,p`$, has energy $`p\mathrm{}\omega `$. The one-electron ground state can be found by a simple canonical transformation mahan  and has energy $`\stackrel{~}{ϵ}_dϵ_d\lambda ^2\mathrm{}\omega `$. It is annihilated by $`b+\lambda `$ and is a superposition of states of different phonon number:

$$0,n|c|1,0=\frac{\lambda ^ne^{\lambda ^2/2}}{\sqrt{n!}}.$$
(2)
Straightforward algebra gives the matrix elements between general zero- and one-particle eigenstates:

$`0,n|c|1,k=n|{\displaystyle \frac{1}{\sqrt{k!}}}(\lambda +b^{})^ke^{\lambda ^2/2}{\displaystyle \underset{m}{}}{\displaystyle \frac{(\lambda )^m}{\sqrt{m!}}}|m`$ (3)
$`={\displaystyle \underset{l+m=n}{}}\lambda ^{kl}\left({\displaystyle \genfrac{}{}{0pt}{}{k}{l}}\right)\sqrt{{\displaystyle \frac{n!}{m!}}}{\displaystyle \frac{(\lambda )^me^{\lambda ^2/2}}{\sqrt{m!k!}}}`$ (4)
$`=e^{\lambda ^2/2}{\displaystyle \underset{l=0}{\overset{\mathrm{min}(k,n)}{}}}{\displaystyle \frac{\lambda ^{k+n2l}(1)^{nl}\sqrt{k!n!}}{(nl)!(kl)!l!}}`$ (5)
To describe an idealized single-molecule device, the hopping of electrons on and off the molecule must be added:

$`H_{\mathrm{tot}}`$ $`=`$ $`H_{L1}+H_{L2}+H_d+{\displaystyle \underset{k1}{}}(t_{k1}c_d^{}c_{k1}+\mathrm{h}.\mathrm{c}.)+`$ (7)
$`{\displaystyle \underset{k2}{}}(t_{k2}c_d^{}c_{k2}+\mathrm{h}.\mathrm{c}.).`$
Here $`H_{L1},H_{L2}`$ are the Hamiltonians of the left and right leads, and $`t_{k1}`$ is the overlap integral between state $`k1`$ and the molecular level. This hopping model is appropriate when the molecular level is weakly coupled, but the low conductance of current devices suggests that this is a valid assumption schonex . It is assumed below that the leads are essentially uniform in energy over the ranges probed in an experiment, and that the lead densities of states $`\rho _{L,R}`$ and hopping elements $`V_d^{L,R}`$ are energy-independent. The left and right level widths are $`\gamma _{L,R}=2\pi \rho _{L,R}|V_d^{L,R}|^2`$.

Steps in differential conductance appear in the Einstein model when the bias voltage is a multiple of the phonon energy. When the bias voltage $`Vn\mathrm{}\omega `$, an electron passing through the molecule can excite $`n`$ phonons. We find that the step height falls off very rapidly with $`n`$ for reasonable parameters because of an orthogonality requirement, which may explain the absence of $`n>1`$ peaks in inelastic STM spectroscopy of single molecules. ho  We start by assuming that between electron transits, any phonons which may have been excited by the first electron decay without electron transfer before the second electron arrives. Later this assumption will be weakened, with dramatic effects on the step strength. In the limit of rapid phonon decay, each electron reaches the molecule in its ground state $`|0,0`$. The current for $`\stackrel{~}{ϵ}_d>2V`$ occurs via virtual excitation of the molecule:

$`I`$ $`=`$ $`{\displaystyle \underset{n=0}{\overset{n<eV/\mathrm{}\omega }{}}}I_{0n}`$ (8)
$`=`$ $`{\displaystyle \frac{2e\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{2\pi h}}{\displaystyle \underset{n=0}{\overset{n<eV/\mathrm{}\omega }{}}}{\displaystyle _{eV/2+n\mathrm{}\omega }^{eV/2}}A(n,E)𝑑E,`$ (9)
$`A(n,E)`$ $`=`$ $`\left({\displaystyle \underset{k=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{0,n|c|1,k1,k|c^{}|0,0}{\stackrel{~}{ϵ}_d+k\mathrm{}\omega E}}\right)^2.`$ (10)
When $`eV`$ crosses $`n\mathrm{}\omega `$, the contribution of the new channel $`I_{0n}`$ is initially zero. $`I`$ is continuous and $`dI/dV`$ has steps at $`eV=n\mathrm{}\omega `$ for zero temperature, which broaden with increasing temperature but remain visible for $`kT<\mathrm{}\omega `$. The magnitude of these steps can be found explicitly: define the dimensionless step height

$$K_n\frac{h}{2e^2}\left(\frac{dI}{dV}|_{eV=n\mathrm{}\omega ^+}\frac{dI}{dV}|_{eV=n\mathrm{}\omega ^{}}\right)$$
(11)
and the function $`f(x)(\lambda )^x\left[\mathrm{\Gamma }(x)\mathrm{\Gamma }(x,\lambda )\right]=_{n=0}^{\mathrm{}}\frac{\lambda ^n}{n!(x+n)}.`$ Then

$`K_1=`$ $`{\displaystyle \frac{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{2\pi (\mathrm{}\omega )^2}}\lambda ^2e^{2\lambda ^2}(f(\stackrel{~}{ϵ}_d/\mathrm{}\omega \frac{1}{2})`$ (12)
$`f(\stackrel{~}{ϵ}_d/\mathrm{}\omega +\frac{1}{2}))^2`$ (13)
$`K_2=`$ $`{\displaystyle \frac{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{4\pi (\mathrm{}\omega )^2}}\lambda ^4e^{2\lambda ^2}(f(\stackrel{~}{ϵ}_d/\mathrm{}\omega 1)`$ (14)
$`2f(\stackrel{~}{ϵ}_d/\mathrm{}\omega )+f(\stackrel{~}{ϵ}_d/\mathrm{}\omega +1))^2`$ (15)
and the pattern of discrete derivatives continues to higher steps. The first two step heights are plotted in Fig. 1, normalized by the smooth part of the differential conductance at $`eV=\mathrm{}\omega `$,

$`G=`$ $`{\displaystyle \frac{dI}{dV}}|_{eV=\mathrm{}\omega ^{}}={\displaystyle \frac{2e^2}{h}}{\displaystyle \frac{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{2\pi (\mathrm{}\omega )^2}}{\displaystyle \frac{e^{2\lambda ^2}}{2}}\times `$ (16)
$`\left(f(\stackrel{~}{ϵ}_d/\mathrm{}\omega 1/2)^2+f(\stackrel{~}{ϵ}_d/\mathrm{}\omega +1/2)^2\right)`$ (17)
The main qualitative prediction of the above is a simple consequence of the orthogonality of phonon states: inelastic steps are weak (compared to inelastic peaks) because the sum in (10) vanishes when $`(\mathrm{}\omega /\stackrel{~}{ϵ}_d)0`$. For small $`\lambda `$ and small $`\mathrm{}\omega /\stackrel{~}{ϵ}_d`$, the height of the $`n`$th step decreases with $`n`$ as $`(\lambda \mathrm{}\omega /\stackrel{~}{ϵ}_d)^{2n}`$. Even for $`\lambda =2`$ the $`n>1`$ steps are very small, as seen in Fig. 1. The elastic tunneling peaks in the Einstein model (discussed below) fall off only as $`\lambda ^n`$; the additional factor $`\mathrm{}\omega /\stackrel{~}{ϵ}_d`$ is absent.

The subsidiary steps can be much larger if the phonon decay time is slow compared to the current, as then phonons are predominantly excited and relaxed by the transport electrons. Before considering this “pumping” mechanism, we briefly review the effect of phonons on elastic peaks. Under the weak-coupling assumption of this paper, the differential conductance is simply proportional to the electron density of states on the molecule. Start by fixing $`\lambda =0`$ so that there is one resonant tunneling peak, at $`eV/2=\stackrel{~}{ϵ}_d`$. The electron density of states is Lorentzian, and $`\mathrm{\Delta }\rho `$ per spin integrates to one electron:

$$\mathrm{\Delta }\rho (E)=\frac{\mathrm{\Gamma }_L+\mathrm{\Gamma }_R}{\pi (E^2+(\mathrm{\Gamma }_L+\mathrm{\Gamma }_R)^2/4)}.$$
(18)
The differential conductance is then meir

$$\frac{dI}{dV}=\frac{2e^2}{\mathrm{}}\frac{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{(\mathrm{\Gamma }_L+\mathrm{\Gamma }_R)}\frac{\mathrm{\Delta }\rho (eV/2)}{2},$$
(19)
and the total peak weight is $`W_0=2e\mathrm{\Gamma }_L\mathrm{\Gamma }_R/\mathrm{}(\mathrm{\Gamma }_L+\mathrm{\Gamma }_R)`$.

The above results generalize quite simply to the Einstein model as long as the level broadening $`\mathrm{\Gamma }_L,\mathrm{\Gamma }_R\mathrm{}\omega `$. The $`n`$th resonant peak is a Lorentzian centered on $`eV/2=\stackrel{~}{ϵ}_d+n\mathrm{}\omega `$ and has width $`(\mathrm{\Gamma }_L+\mathrm{\Gamma }_R)/2`$, as before, and weight $`W=W_0_n|0,0|c|1,n|^2`$ under the standard resonant tunneling assumptions for an interacting levelglazman ; ng ; meir . Hence the total weight in all the differential conductance peaks is the same as before; the broadened lineshape generated by electron-phonon coupling is discussed in glazman2 . These elastic subpeaks of a resonant tunneling peak have been observed in alivisatos . For small $`\lambda `$, the peaks fall off as $`\lambda ^{2n}`$; note that the factor $`(\mathrm{}\omega /\stackrel{~}{ϵ}_d)^{2n}`$ which was present for the step heights in the inelastic case is now absent.

The current through a single-molecule device is strongly modified when vibrational excitations on the molecule do not relax completely between electron transits. There is a crossover between two regimes with increasing current: low current is described by the preceding results, while at high current the vibrational excitations are predominantly excited and relaxed by transport electrons, rather than by decaying directly into the leads. Calculating the crossover requires knowing the rate of vibrational excitations from decay into the bulk without electron transport, which depends sensitively on the details of the molecule-lead contacts. The phonon lifetime for nanoparticles on surfaces is discussed in patton .

We consider for brevity the limit where vibrational excitations on the molecule are created and annihilated only by transport electrons. This situation is expected to be more easily realized using molecules on surfaces ho ; molecules strongly contacted to leads will have rapid decay of phonons into the bulk leads. The rate equations obtained in this limit can be easily modified to include vibrational relaxation without electrons; there is a smooth crossover from decay entirely through transport electrons to decay entirely through phonon relaxation into the bulk leads. The matrix element for a typical process in second-order perturbation theory is

$$r_{jk}^{LR}(E_L)=t_Lt_R\underset{n}{}\frac{0,j|c|1,n1,n|c^{}|0,k>}{ϵ_d\lambda ^2\mathrm{}\omega E_L+(nj)\mathrm{}\omega }.$$
(20)
This notation means that the electron moves from $`L`$ to $`R`$ and starts with energy $`E_L`$, in the process changing the vibrational state from $`j`$ to $`k`$.

The $`jk`$ terms vanish if $`\omega /(\stackrel{~}{ϵ}_dE_L)0`$, since then the denominator is constant and the sum evaluates to $`\delta _{jk}/(\stackrel{~}{ϵ}_dE_L)`$. The pumping mechanism depends on having a vibrational mode frequency not too much smaller than the energy scale of the electronically excited state. On the other hand, a large vibrational frequency means that peaks only appear at higher voltages, so there is a window of vibrational frequencies which will have the most significant effects. This may partly explain the experimental observation zhitenev  that only one or a few vibrational modes seem to show up strongly in transport. As required by unitarity, $`r_{jk}^{LR}(E_L)=r_{jk}^{RL}(E_L+(kj)\mathrm{}\omega )`$.

The total rate for the molecule to change from state $`j`$ to state $`k`$, $`k>j`$, is then

$`\mathrm{\Gamma }_{jk}^{LR}`$ $`=`$ $`{\displaystyle _{\mu _R+\mathrm{}\omega (kj)}^{\mu _L}}𝑑E_L\mathrm{\Gamma }_L\mathrm{\Gamma }_R`$ (22)
$`\left({\displaystyle \underset{n}{}}{\displaystyle \frac{0,j|c|1,n1,n|c^{}|0,k>}{ϵ_d\lambda ^2\mathrm{}\omega E_L+(nj)\mathrm{}\omega }}\right).`$
Here $`\mathrm{\Gamma }_{L,R}=2\pi |t_{L,R}|^2\rho _{L,R}`$ and $`\rho _{L,R}`$ is the density of states (assumed constant as a function of energy). In what follows symmetric coupling is assumed: $`\mathrm{\Gamma }=\mathrm{\Gamma }_L=\mathrm{\Gamma }_R`$. Similar equations with more terms apply for the relaxation rates, since there are more ways the molecule can relax. These rate equations are similar to those for spin excitations in wegewijs  but with many more states involved.

The rate equations for virtual (second-order) tunneling cease to apply once sequential (first-order) tunneling becomes energetically allowed. Sequential tunneling effectively closes the rate equations, since high vibrational levels of the molecule are quickly relaxed once sequential tunneling becomes possible ($`n\mathrm{}\omega +\mu _L\stackrel{~}{ϵ}_d`$). This is again a consequence of our assumption that the molecule is weakly contacted, i.e., $`\mathrm{\Gamma }\mathrm{\Gamma }^2/ϵ_d`$. As an example of the pumping effect, we calculate that for $`\lambda =1,\stackrel{~}{ϵ}_d=5.5`$, the first step is enhanced by a factor $`2.49`$ relative to no pumping, and the second step by a factor $`7.23`$. These numbers include no transport by sequential tunneling from highly excited states; this would further increase the step size in the pumped case. Now we return to rapid relaxation (no pumping) but consider how spatial motion of the molecule modifies tunneling.

It has been suggested alivisatos ; zhitenev  that the vibrational modes observed in experiments are related to the center-of-mass oscillation of the molecule. Such molecular motion affects the overlap of the electron wavefunction on the molecule and the leads, and hence the sequential tunneling rates $`\mathrm{\Gamma }_L`$ and $`\mathrm{\Gamma }_R`$. To study its effect on the peaks in differential conductance, we use a simple generalization of the Einstein model, where $`\mathrm{\Gamma }_L`$ and $`\mathrm{\Gamma }_R`$ are now dependent on the oscillator state $`n`$. Assume that the the electronic state is a Gaussian centred on the molecule, and that the electronic states on the leads are $`\psi _L=\sqrt{2/r_0}e^{x/r_0}`$, $`\psi _R=\sqrt{2/r_0}e^{(dx)/r_0}`$ where the leads are at $`x=0`$ and $`d`$, and $`r_0`$ is the spread of the wavefunction.

The wavefunction of the molecule in the $`n`$th harmonic oscillator state is

$$\psi _M^n=(\sqrt{\pi }l2^nn!)^{1/2}e^{(xx_0)^2/2l^2}H_n((xx_0)/l)$$
(23)
where $`l=\sqrt{\mathrm{}/m\omega }`$, $`H_n`$ are Hermite polynomials and $`x_0`$ is the mean position of the molecule. In a Born-Oppenheimer-type approximation, discussed below, the overlap integrals are obtained and averaged over the probability distribution of the molecule in the $`n`$th harmonic oscillator state. The resulting tunneling rates are

$`\mathrm{\Gamma }_L`$ $`=`$ $`({\displaystyle \frac{4\sqrt{\pi }r_e}{r_0}})e^{r_e^2/r_0^2}e^{l^2/r_0^2}e^{2x_0/r_0}L_n({\displaystyle \frac{2l^2}{r_0^2}})`$ (24)
$`\mathrm{\Gamma }_R`$ $`=`$ $`({\displaystyle \frac{4\sqrt{\pi }r_e}{r_0}})e^{r_e^2/r_0^2}e^{l^2/r_0^2}e^{2x_0/r_0}e^{2d/r_0}L_n({\displaystyle \frac{2l^2}{r_0^2}})`$
where $`L_n`$ are Laguerre polynomials and $`r_e`$ is the spread of the electronic state. Note that for a molecule in a very tight potential, i.e. $`l0`$, the results are independent of $`n`$. The initial increase in $`\mathrm{\Gamma }_{L/R}`$ with $`n`$ results in an increase in the peaks observed in the differential conductance, and depends only on the relative spread of the wave functions at the leads and that of the harmonic oscillator states. Fig. 2 shows the resulting current-voltage curves with and without spatial dependence for moderate electron-phonon coupling $`\lambda =1`$. The higher harmonic peaks have enhanced weight and show more than seven appreciable steps; these results agree well with the increase in the strength of higher peaks observed in zhitenev .

The Born-Oppenheimer approximation that gives (24) is justified in the high-current limit, where a large number of electrons tunnel through the molecule in a single period of the oscillator. In the case of very low current and temperature (for example, less than one electron in every 100 periods tunnels through the molecule in zhitenev ), the analysis is more complicated because it is no longer justified to average over the molecule’s probability density. The finite temperature and molecule-environment interaction in real experiments will help validate Born-Oppenheimer approximation of incoherent molecular motion.

The above results explain, first, why inelastic tunneling experiments often fail to see higher phonon peaks, and second, why elastic tunneling experiments see a large number of peaks even for moderate electron-phonon coupling. This paper constructed an explicit model of direct coupling between molecular motion and electronic tunneling, which quantitatively explains the current-voltage characteristics seen in experiments alivisatos ; zhitenev  with reasonable values of the electron-phonon coupling and vibrational amplitude. Strong enhancement of vibrational effects also occurs when the current is sufficiently high for “pumping” of phonons by transport electrons.

The authors wish to thank N. Zhitenev for useful comments. V. A. and J. E. M. were supported by LBNL grant LDRD-366434 and NERSC.