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论文类型： 期刊论文

发表时间： 2012-08-01

发表刊物： COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录刊物： SCIE、Scopus

卷号： 993

页面范围： 36-44

ISSN号： 2210-271X

关键字： Genetic algorithm; Binary clusters; Lowest-energy structure

摘要： Genetic algorithm combined with first-principle calculations is used to globally search the potential energy surface of the most stable configurations of elementary A(um) and A(gn) clusters, as well as AumAgn (5 <= m + n <= 12) binary clusters. The effects of size and composition (i.e., Au:Ag ratio) on the atomic structures, coordination numbers and electronic properties including the binding energies and formation energies of Au-Ag binary clusters are discussed. The critical Au:Ag ratios for the 2D-3D transition are obtained and it is found that Ag atoms sometimes play a more important role in determining the ground-state configuration of a Au-Ag bimetallic cluster. The electron density of states is further analyzed to explore the influence of Au and Ag atoms. Stronger s-d hybridization originated from relativistic effects of Au atom is observed in the planar structure with regard to the 3D structures. (C) 2012 Elsevier B.V. All rights reserved.