title: Study of structural stability and electronic structure of nonstoichiometric CdS nano clusters from first principles.
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.
authors.affiliation: S. N. Bose National Centre for Basic Sciences, Kolkata 700098, India.
authors.forename: Soumendu
authors.initials: S
authors.lastname: Datta
authors.forename: Mukul
authors.initials: M
authors.lastname: Kabir
authors.forename: Tanusri
authors.initials: T
authors.lastname: Saha-Dasgupta
authors.forename: D D
authors.initials: DD
authors.lastname: Sarma