Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)
文献类型：期刊论文
| 作者 | Shao, Peng1; Kuang, Xiao-Yu1,2; Zhao, Ya-Ru1; Wang, Huai-Qian1; Li, Yan-Fang1 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:2页码:315-323 |
| 关键词 | AunCa clusters geometrical configuration density function method |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2010.521778 |
| 通讯作者 | Kuang, Xiao-Yu(scu_kxy@163.com) |
| 英文摘要 | The geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters AunCa (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 AunCa (n = 3-8) clusters. Ca-substituted Aun+1 clusters, as well as Au-capped Aun-1Ca clusters, are dominant growth patterns for the AunCa clusters. The relative stabilities of AunCa 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 Au2Ca isomer is the most stable structure for small size AunCa (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 AunCa (n = 1-8) clusters have been analysed further. |
| 资助项目 | National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000286925600013 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104419]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Kuang, Xiao-Yu |
| 作者单位 | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,et al. Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)[J]. MOLECULAR PHYSICS,2011,109(2):315-323. |
| APA | Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,Wang, Huai-Qian,&Li, Yan-Fang.(2011).Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8).MOLECULAR PHYSICS,109(2),315-323. |
| MLA | Shao, Peng,et al."Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (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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