Datta, Soumendu and Kabir, Mukul and Saha-Dasgupta, Tanusri and Sarma, DD (2009) Study of Structural Stability and Electronic Structure of Nonstoichiometric CdS Nano Clusters from First Principles. In: International Conference on Nanoscience and Technology, FEB 27-29, 2008, Chennai, India, pp. 5489-5492.
Full text not available from this repository. (Request a copy)Abstract
Structural stability of small sized nonstoichiometric CdS nano clusters between zincblende and wurtzite structures has been investigated using first-principles density functional calculations. Our study shows that the relative stability of these two structures depends sensitively on whether the surface is S-terminated or Cd-terminated. The associated band gap also exhibits non-monotonic behavior as a function of cluster size. Our findings may shed light on contradictory reports of experimentally observed structures of CdS nano clusters found in the literature.
| Item Type: | Conference Paper |
|---|---|
| Publication: | Journal of Nanoscience and Nanotechnology |
| Publisher: | American Scientific Publishers |
| Additional Information: | Copyright of this article belongs to American Scientific Publishers. |
| Keywords: | Nonstoichiometry;Stability. |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 21 Dec 2009 06:34 |
| Last Modified: | 21 Dec 2009 06:34 |
| URI: | http://eprints.iisc.ac.in/id/eprint/23267 |
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