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发布时间：2019-03-09

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：EI、SCIE、Scopus

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.