| Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8) | |
| P. Shao; X. Y. Kuang; Y. R. Zhao; H. Q. Wang; Y. F. Li | |
| 2011 | |
| Source Publication | Molecular Physics
 |
| ISSN | 0026-8976 |
| Volume | 109Issue:2Pages:315-323 |
| Abstract | 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. |
| description.department | [shao, peng; kuang, xiao-yu; zhao, ya-ru; wang, huai-qian; li, yan-fang] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kxy@163.com |
| Keyword | Au(n)Ca Clusters Geometrical Configuration Density Function Method Bonding Properties Basis-set Potentials Transition Molecules Anions Atoms |
| URL | 查看原文 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/30646 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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