Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-12-01

Journal: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

Included Journals: EI、SCIE、Scopus

Volume: 8

Issue: 12,SI

Page Number: 2488-2491

ISSN: 1546-1955

Key Words: GaAs Clusters; Core-Shell; Cage; Electronic Properties

Abstract: Core-shell cage structures of GanAsn (n = 10-15) clusters are obtained from simulated annealing structural search followed by geometry optimization within the density functional theory. All of these core-shell structures have C-s symmetry with an endohedral As or Ga atom, whose binding energies are slightly lower than those of the hollow cage structures. For both core-shell and hollow cage structures, size-dependent cluster properties including binding energy, HOMO-LOMO gaps, adiabatic electron affinities, and photoelectron spectra have been computed and discussed.