| First Principle Calculation on Aun Ag2 (n = 1 ～ 4) Clusters |
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| 作者单位： | GUO Jian-Jun（School of Physics and Chemistry, Xihua University, Chengdu 610039, China） ;
YANG Ji-Xian（School of Physics and Chemistry, Xihua University, Chengdu 610039, China） ;
DIE Dong（School of Physics and Chemistry, Xihua University, Chengdu 610039, China） ; |
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| 基金项目： | The project supported by the Foundation from the Education Department of Sichuan Province under Grant No.2004A117 |
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| 摘 要： | The first-principles method based on density-functional theory is used to investigate the geometries of the lowest-lying isomers of Aun Ag2 (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 clusters 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 Aun Ag2 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.
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