Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study
文献类型：期刊论文
| 作者 | C. Lu ; X. Y. Kuang ; Z. W. Lu ; A. J. Mao ; Y. M. Ma |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2011 |
| 卷号 | 115期号:33页码:9273-9281 |
| 关键词 | effective core potentials ab-initio molecular calculations silver clusters csau transition geometries hydrogen auride au |
| ISSN号 | 1089-5639 |
| 中文摘要 | The equilibrium geometric structures, stabilities, and electronic properties of bimetallic Au(n)Cs (n = 1-10) and pure gold Au(n) (n <= 11) clusters have been systematically investigated by using density functional theory with meta-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au(n-1) Cs structures and Cs I atom capped Au(n) structures for different sized Au Cs (n = 1-10) clusters are two dominant growth patterns. Theoretical calculated results indicate that the most stable isomers have three-dimensional structures at n = 4 and 6-10. Averaged atomic binding energies, fragmentation energies, and second-order difference of energies exhibit a pronounced even-odd alternations phenomenon. The same even-odd alternations are found in the highest occupied-lowest unoccupied molecular orbital gaps, vertical ionization potential, vertical electron affinity, and hardnesses. In addition, it is found that the charge in corresponding Au(n)Cs clusters transfers from the Cs atom to the Au(n) host in the range of 0.851-1.036 electrons. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30555]  |
| 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 | C. Lu,X. Y. Kuang,Z. W. Lu,et al. Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study[J]. Journal of Physical Chemistry A,2011,115(33):9273-9281. |
| APA | C. Lu,X. Y. Kuang,Z. W. Lu,A. J. Mao,&Y. M. Ma.(2011).Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study.Journal of Physical Chemistry A,115(33),9273-9281. |
| MLA | C. Lu,et al."Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study".Journal of Physical Chemistry A 115.33(2011):9273-9281. |
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。