A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters
文献类型：期刊论文
| 作者 | Y. R. Zhao ; X. Y. Kuang ; P. Shao ; C. G. Li ; S. J. Wang ; Y. F. Li |
| 刊名 | Journal of Molecular Modeling
 |
| 出版日期 | 2012 |
| 卷号 | 18期号:4页码:1333-1343 |
| 关键词 | Ca-Au cluster Geometric configuration Density functional theory density-functional theory transition-metal atoms ab-initio silver clusters silicon clusters n=1-4 clusters basis-sets polarizability ag potentials |
| ISSN号 | 1610-2940 |
| 中文摘要 | The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca2Aun (n = 1-9) and pure gold Au-n (n <= 11) clusters. The optimized geometries show that the most stable isomers for Ca2Aun clusters have 3D structure when n > 2, and that one Au atom capping the Ca2Aun-1 structure for different-sized Ca2Aun (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca2Au4 isomer is the most stable among the Ca2Aun clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca2Aun clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60493]  |
| 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,P. Shao,et al. A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(4):1333-1343. |
| APA | Y. R. Zhao,X. Y. Kuang,P. Shao,C. G. Li,S. J. Wang,&Y. F. Li.(2012).A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(4),1333-1343. |
| MLA | Y. R. Zhao,et al."A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.4(2012):1333-1343. |
入库方式： OAI收割
来源：金属研究所
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