Structure and Stability of High-Spin Au-n(n=2-8) Clusters
文献类型：期刊论文
| 作者 | Jiang, Zhen-Yi1; Hou, Yu-Qing1; Lee, Kuo-Hsing2,3; Chu, San-Yan3 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2009-03-15 |
| 卷号 | 109页码:861-869 |
| 关键词 | gold cluster maximum-spin structure stability |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.21856 |
| 英文摘要 | The structures and relative stability of the maximum-spin Au-n+1(n) and Au-n(n)+ (n = 2-8) clusters have been determined by density-functional theory. The structure optimizations and vibrational frequency analysis are performed with the gradient-corrections of Perdew along with his 1981 local correlation functional, combined with SBKJC effective core potential, augmented in the valence basis set by a set off functions. We predicted the existence of a number of previously unknown isomers. The energetic and electronic properties of the small high-spin gold clusters are strongly dependent on sizes. The high-spin clusters tend to holding three-dimensional geometry rather than planar form preferred in low-spin situations In whole high-spin Au-n (n = 2-8) neutral and cationic species, Au-5(4), Au-2(2)+, and Au-4(4)+ are predicted to be of high stability, which can be explained by valence bond theory. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 861-869, 2009 |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; DENSITY-FUNCTIONAL CALCULATIONS ; ION MOBILITY MEASUREMENTS ; SMALL GOLD CLUSTERS ; ELECTRONIC-STRUCTURES ; CORRELATION ENERGIES ; LITHIUM CLUSTERS ; EXCHANGE ; MOLECULES ; SILVER |
| 资助项目 | National Science Foundation of China.[10647008] ; National Science Council of Taiwan.[952113M007034MY2] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000262571900026 |
| 出版者 | WILEY-BLACKWELL |
| 资助机构 | National Science Foundation of China. ; National Science Council of Taiwan. |
| 源URL | [http://119.78.100.186/handle/113462/30261]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Jiang, Zhen-Yi |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Sch Informat Sci & Technol, Xian 710069, Peoples R China 2.MCL ITRI, Dept Adv Fiber Mat & Applicat, Hsinchu 30013, Taiwan 3.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30013, Taiwan |
| 推荐引用方式 GB/T 7714 | Jiang, Zhen-Yi,Hou, Yu-Qing,Lee, Kuo-Hsing,et al. Structure and Stability of High-Spin Au-n(n=2-8) Clusters[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2009,109:861-869. |
| APA | Jiang, Zhen-Yi,Hou, Yu-Qing,Lee, Kuo-Hsing,&Chu, San-Yan.(2009).Structure and Stability of High-Spin Au-n(n=2-8) Clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,109,861-869. |
| MLA | Jiang, Zhen-Yi,et al."Structure and Stability of High-Spin Au-n(n=2-8) Clusters".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109(2009):861-869. |
入库方式： OAI收割
来源：近代物理研究所
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。