Density Functional Study of Structural and Electronic Properties of Maximum-Spin n+1Aun-1Ag Clusters
文献类型：期刊论文
| 作者 | Jiang, Zhen-Yi1; Hou, Yu-Qin1; Lee, Kuo-Hsing2,3; Chu, San-Yan3 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2009-05-01 |
| 卷号 | 109页码:1348-1356 |
| 关键词 | gold-silver cluster maximum-spin structure stability |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.21939 |
| 英文摘要 | The structures and relative stabilities of high-spin n+1Aun-1Ag and (Aun-1Ag+)-Au-n (n = 2-8) clusters have been studied with density functional calculation. We predicted the existence of a number of previously unknown isomers. Our results revealed that all structures of high-spin neutral or cationic Aun-1Ag clusters can be understood as a substitution of an Au atom by an Ag atom in the high-spin neutral or cationic Au,, clusters. The properties of mixed gold-silver clusters are strongly sized and structural dependence. The high-spin bimetallic clusters tend to be holding three-dimensional geometry rather than planar form represented in their low-spin situations. Silver atom prefers to occupy those peripheral positions until to n = 8 for high-spin clusters, which is different from its position occupied by light atom in the low-spin situations. Our theoretical calculations indicated that in various high-spin Aun-1Ag neutral and cationic species, (Au3Ag)-Au-5, (AuAg)-Au-3 and (Au4Ag+)-Au-5 hold high stability, which can be explained by valence bond theory. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1348-1356, 2009 |
| WOS关键词 | EFFECTIVE CORE POTENTIALS ; MOLECULAR CALCULATIONS ; LITHIUM CLUSTERS ; SILVER ; GOLD ; ORIGINS ; STATE ; PAIRS ; AGAU ; BOND |
| 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:000264573900018 |
| 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/113462/30750]  |
| 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, Dept Elect Sci, 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-Qin,Lee, Kuo-Hsing,et al. Density Functional Study of Structural and Electronic Properties of Maximum-Spin n+1Aun-1Ag Clusters[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2009,109:1348-1356. |
| APA | Jiang, Zhen-Yi,Hou, Yu-Qin,Lee, Kuo-Hsing,&Chu, San-Yan.(2009).Density Functional Study of Structural and Electronic Properties of Maximum-Spin n+1Aun-1Ag Clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,109,1348-1356. |
| MLA | Jiang, Zhen-Yi,et al."Density Functional Study of Structural and Electronic Properties of Maximum-Spin n+1Aun-1Ag Clusters".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109(2009):1348-1356. |
入库方式： OAI收割
来源：近代物理研究所
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