First principles study of structural stability and electronic structure of CdS nanoclusters

Details First principles study of structural stability and electronic structure of CdS nanoclusters First principles study of structural stability and electronic structure of CdS nanoclusters

2008-06-21

arxiv.org/abs/0806.3530v1

J. Phys. Chem. C, 112, 8206 (2008)

Physics

Atomic and Molecular Clusters

10 pages including 15 figures. Wark has been published in journal of physical chemistry C

Scientific paper

10.1021/jp711533z

Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study reveals that the relative stability of the two available structures for CdS, namely zinc blende and wurtzite, depends sensitively on the details like surface geometry and/or surface chemistry. The associated band gap also exhibits non-monotonic behavior as a function of cluster size. Our findings may shed light on reports of experimentally observed structures and associated electronic structures of CdS nanoclusters found in the literature.

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