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

Datta, S and Kabir, M and Dasgupta, Saha T and Sarma, DD (2008) First-principles study of structural stability and electronic structure of CdS nanoclusters. In: Journal of Physical Chemistry C, 112 (22). pp. 8206-8214.

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Official URL: http://pubs.acs.org/doi/full/10.1021/jp711533z


Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as nonstoichiometric 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 zincblende and wurtzite, depends sensitively on the details like surface geometry and/or surface chemistry. The associated band gap also exhibits nonmonotonic 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.

Item Type: Journal Article
Publication: Journal of Physical Chemistry C
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 21 Jul 2009 11:41
Last Modified: 19 Sep 2010 04:54
URI: http://eprints.iisc.ac.in/id/eprint/16939

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