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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： SCIE、EI、PubMed

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.