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论文类型： 期刊论文

发表时间： 2011-12-01

发表刊物： JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物： Scopus、SCIE、EI

卷号： 8

期号： 12,SI

页面范围： 2488-2491

ISSN号： 1546-1955

关键字： GaAs Clusters; Core-Shell; Cage; Electronic Properties

摘要： 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.