Ab initio calculations of structural and electronic properties of CdTe clusters

Details Ab initio calculations of structural and electronic properties of CdTe clusters Ab initio calculations of structural and electronic properties of CdTe clusters

2006-04-12

arxiv.org/abs/cond-mat/0604309v2

Physics

Condensed Matter

Materials Science

8 pages 16 figures

Scientific paper

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.

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