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.
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|
|Additional Information:||Copyright of this article belongs to American Scientific Publishers.|
|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|
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