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发布时间：2019-03-10

论文类型：期刊论文

发表时间：2008-01-14

发表刊物：JOURNAL OF CHEMICAL PHYSICS

收录刊物：PubMed、EI、SCIE

卷号：128

期号：2

页面范围：024302

ISSN号：0021-9606

摘要：We have performed an unbiased global search for the geometries of low-lying Ge(n) clusters in the size range of 30 <= n <= 39 using genetic algorithm incorporated with a tight-binding model. Density functional theory calculations were carried out to further optimize the isomer structures. Ge(n) (n=30-39) clusters prefer the motif of supercluster structures stacked by several stable subunits such as Ge(10) and Ge(6), connecting via a few bridging atoms. Size-dependent cluster properties such as binding energy, HOMO-LUMO gaps, and ionization potentials were discussed and compared with experiments. (c) 2008 American Institute of Physics.