Study of structural stability and electronic structure of nonstoichiometric CdS nano clusters from first principles.
J Nanosci Nanotechnol
; 9(9): 5489-92, 2009 Sep.
Article
em En
| MEDLINE
| ID: mdl-19928250
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.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Nanosci Nanotechnol
Ano de publicação:
2009
Tipo de documento:
Article