Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Enantioselectivity of (321) chiral noble metal surfaces: A Density
  Functional Theory study of lactate adsorption   The adsorption of the chiral molecule lactate on the intrinsically chiral
noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density
Functional Theory calculations. We use the oPBE-vdW functional which includes
van der Waals forces on an ab initio level. It is shown that the molecule binds
via its carboxyl and the hydroxyl oxygen atoms to the surface. The binding
energy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of the
contributions to the binding energy of the different molecular functional
groups reveals that the deprotonated carboxyl group contributes most to the
binding energy, with a much smaller contribution of the hydroxyl group. The
Pt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321)
and Ag(321) it is much smaller if not vanishing. The chiral selectivity of the
Pt(321) surface can be explained by two factors. First, it derives from the
difference in van der Waals attraction of L- and D-lactate to the surface that
we trace to differences in the binding energy of the methyl group. Second, the
multi-point binding pattern for lactate on the Pt(321) surface is sterically
more sensitive to surface chirality and also leads to large binding energy
contributions of the hydroxyl group. We also calculate the charge transfer to
the molecule and the work function to gauge changes in electronic structure of
the adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) with
much smaller changes on Au(321) and Ag(321).

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The categories of this paper are: chem-ph
16
The categories of this paper are: stat
25
The categories of this paper are: patt-sol
14
The categories of this paper are: math-ph
23
The categories of this paper are: solv-int
31
The categories of this paper are: ao-sci
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The categories of this paper are: cmp-lg
3
The categories of this paper are: physics
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The categories of this paper are: supr-con
0
The categories of this paper are: hep-ph
17
The categories of this paper are: q-fin
13
The categories of this paper are: quant-ph
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The categories of this paper are: atom-ph
12
The categories of this paper are: nucl-th
10
The categories of this paper are: q-bio
7
The categories of this paper are: hep-th