Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio calculations of structural and electronic properties of CdTe
  clusters   We present results of a study of small stoichiometric $Cd_{n}Te_{n}$
($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric
$Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density
Functional formalism and projector augmented wave method within the generalized
gradient approximation. Structural properties
  {\it viz.} geometry, bond length, symmetry and electronic properties like
HOMO-LUMO gap, binding energy, ionization potential and nature of bonding {\it
etc.} have been analyzed. Medium sized non-stoichiometric clusters were
considered as fragments of the bulk with T{$_{d}$} symmetry. It was observed
that upon relaxation, the symmetry changes for the Cd rich clusters whereas the
Te rich clusters retain their symmetry. The Cd rich clusters develop a
HOMO-LUMO gap due to relaxation whereas there is no change in the HOMO-LUMO gap
of the Te rich clusters. Thus, the symmetry of a cluster seems to be an
important factor in determining the HOMO-LUMO gap.

0
The categories of this paper are: hep-ph
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
35
The categories of this paper are: mtrl-th
32
The categories of this paper are: atom-ph
18
The categories of this paper are: econ
10
The categories of this paper are: q-bio
6
The categories of this paper are: astro-ph
21
The categories of this paper are: adap-org
33
The categories of this paper are: plasm-ph
14
The categories of this paper are: math-ph
1
The categories of this paper are: cs
17
The categories of this paper are: q-fin
27
The categories of this paper are: comp-gas
16
The categories of this paper are: stat
34
The categories of this paper are: chem-ph