Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) 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 ; S. J. Wang ; Y. F. Li |
| 刊名 | Journal of Molecular Modeling
 |
| 出版日期 | 2012 |
| 卷号 | 18期号:1页码:275-283 |
| 关键词 | Be-Au cluster Geometric configuration Density functional method photoelectron-spectroscopy exchange-energy au anions ag cu approximation potentials transition molecules |
| ISSN号 | 1610-2940 |
| 中文摘要 | Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be2Au (n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be2Au4 structure is the most stable structure for Be2Au (n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60494]  |
| 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. Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(1):275-283. |
| APA | Y. R. Zhao,X. Y. Kuang,B. B. Zheng,S. J. Wang,&Y. F. Li.(2012).Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(1),275-283. |
| MLA | Y. R. Zhao,et al."Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.1(2012):275-283. |
入库方式： OAI收割
来源：金属研究所
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