Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters
文献类型：期刊论文
| 作者 | Y. R. Zhao ; X. Y. Kuang ; B. B. Zheng ; Y. F. Li ; S. J. Wang |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2011 |
| 卷号 | 115期号:5页码:569-576 |
| 关键词 | effective core potentials transition-metal atoms density-functional theory photoelectron-spectroscopy molecular calculations silver clusters fluorescence spectroscopy polarizability anions adsorption |
| ISSN号 | 1089-5639 |
| 中文摘要 | The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures, relative stabilities, growth-pattern behaviors, and electronic properties of small bimetallic M(2)Au(n) (M = Ag, Cu; n = 1-10) and pure gold Au(n) (n <= 12) clusters. The optimized geometries reveal that M(2) substituted Au(n+2) clusters and one Au atom capped M(2)Au(n-1) structures are dominant growth patterns of the stable alloyed M(2)Au(n) clusters. The calculated averaged atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of the cluster size exhibit a pronounced even odd alternation phenomenon. The analytic results exhibit that the planar structure Ag(2)Au(4) and Cu(2)Au(2) isomers are the most stable geometries of Ag(2)Au(n) and Cu(2)Au(n) clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30961]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Y. R. Zhao,X. Y. Kuang,B. B. Zheng,et al. Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters[J]. Journal of Physical Chemistry A,2011,115(5):569-576. |
| APA | Y. R. Zhao,X. Y. Kuang,B. B. Zheng,Y. F. Li,&S. J. Wang.(2011).Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters.Journal of Physical Chemistry A,115(5),569-576. |
| MLA | Y. R. Zhao,et al."Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M(2)-doped Au(n) (M = Ag, Cu; n=1-10) Clusters: Comparison with Pure Gold Clusters".Journal of Physical Chemistry A 115.5(2011):569-576. |
入库方式： OAI收割
来源：金属研究所
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