Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)
文献类型：期刊论文
| 作者 | P. Shao ; X. Y. Kuang ; Y. R. Zhao ; H. Q. Wang ; Y. F. Li |
| 刊名 | Molecular Physics
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:2页码:315-323 |
| 关键词 | Au(n)Ca clusters geometrical configuration density function method bonding properties basis-set potentials transition molecules anions atoms |
| ISSN号 | 0026-8976 |
| 中文摘要 | The geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters Au(n)Ca (n = 1-8) have been systematically investigated by employing density functional method at the BP86 level. The optimised geometries show that the ground-state structures are planar structures for Au(n)Ca (n = 3-8) clusters. Ca-substituted Au(n+1) clusters, as well as Au-capped Au(n-1)Ca clusters, are dominant growth patterns for the AunCa clusters. The relative stabilities of Au(n)Ca clusters for the ground-state structures are analysed based on the averaged binding energies, fragmentation energies and second-order difference of energies. The calculated results reveal that the Au(2)Ca isomer is the most stable structure for small size Au(n)Ca (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Subsequently, charge transfers and magnetic moment of Au(n)Ca (n = 1-8) clusters have been analysed further. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30646]  |
| 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 | P. Shao,X. Y. Kuang,Y. R. Zhao,et al. Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)[J]. Molecular Physics,2011,109(2):315-323. |
| APA | P. Shao,X. Y. Kuang,Y. R. Zhao,H. Q. Wang,&Y. F. Li.(2011).Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8).Molecular Physics,109(2),315-323. |
| MLA | P. Shao,et al."Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)".Molecular Physics 109.2(2011):315-323. |
入库方式： OAI收割
来源：金属研究所
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