Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters
文献类型：期刊论文
| 作者 | P. Shao ; X. Y. Kuang ; Y. R. Zhao ; Y. F. Li ; S. J. Wang |
| 刊名 | Journal of Molecular Modeling
 |
| 出版日期 | 2012 |
| 卷号 | 18期号:8页码:3553-3562 |
| 关键词 | AunBe+ cluster Density functional method Geometrical configuration ground-state beryllium dimer co oxidation transition chemistry polarizabilities au-n(+) atoms be-2 cs |
| ISSN号 | 1610-2940 |
| 中文摘要 | Ab initio method based on density functional theory at PW91PW91 level has been applied in studying the geometrical structures, relative stabilities, and electronic properties of small bimetallic Au (n) Be+ (n = 1-8) cluster cations. The geometrical optimizations indicate that a transition point from preferentially planar (two-dimensional) to three-dimensional (3D) structures occurs at n = 6. The relative stabilities of Au (n) Be+ clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, and second-order difference of energies. The calculated results reveal that the AuBe+ and Au5Be+ clusters possess higher relative stability for small size Au (n) Be+ (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Sequently, the natural population analysis and polarizability for our systems have been analyzed and compared further. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60211]  |
| 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. Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(8):3553-3562. |
| APA | P. Shao,X. Y. Kuang,Y. R. Zhao,Y. F. Li,&S. J. Wang.(2012).Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(8),3553-3562. |
| MLA | P. Shao,et al."Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.8(2012):3553-3562. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。