First Principle Calculation on AunAg2 （n = 1 - 4） Clusters

作     者：GUO Jian-Jun YANG Ji-Xian DIE Dong 

作者机构：School of Physics and Chemistry Xihua University Chengdu 610039 China 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2007年第48卷第2X期

页      面：348-352页

核心收录：

学科分类：07[理学] 070104[理学-应用数学] 0701[理学-数学] 

基　　金：The project supported by the Foundation from the Education Department of Sichuan Province under Grant No. 2004A117 

主　　题：first-principle calculation geometrical configuration Au-Ag clusters bimetallic clusters 

摘      要：The first-principles method based on density-functional theory is used to investigate the geometries of the lowest-lying isomers of AunAg2 （n = 1 - 4） clusters. Several low-lying isomers are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Ag-doped Aun dusters is compared to that of pure Aun clusters. Our results indicate that the inclusion of two Ag atoms in the clusters lowers the cluster stability, indicating higher stability as the structures grow in size. The bigger energy difference between the Aun and AunAg2 curves as the structures grows in size. This information will be useful to understanding the enhanced catalytic activity and selectivity gained by using silver-doped gold catalyst.