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Indexed by:期刊论文

Date of Publication:2011-12-01

Journal:JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

Included Journals:Scopus、SCIE、EI

Volume:8

Issue:12,SI

Page Number:2488-2491

ISSN No.: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.