Density functional theory study of neutral AlSn(n = 2-9) clusters
文献类型：期刊论文
| 作者 | Li Ting-Xin1,2; Wang Lin1,2; Wang Fei1,2; Chen Jun1,2; Jiang Zhen-Yi1; Li Li-Sha2 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 20页码:8 |
| 关键词 | aluminum sulfur clusters density functional theory structure and stability energy |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/20/3/033101 |
| 英文摘要 | This paper investigates the geometrical structures and relative stabilities of neutral AlSn(n = 2-9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level. The ground state structures of the AlSn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure S-n are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn(n = 2-9) clusters, AlS4 and AlS6 are the most stable. |
| WOS关键词 | SMALL SULFUR CLUSTERS ; MASS DISTRIBUTIONS ; AL ; ANIONS ; STABILITIES ; SPECTRA ; X=O ; S-7 |
| 资助项目 | National Natural Science Foundation of China[10647008] ; National Natural Science Foundation of China[50971099] ; Research Fund for the Higher Education Doctoral Program[20096101110017] ; Natural Science Foundation of Shaanxi Province of China[2010JZ002] ; Northwest University of China[09YZZ44] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000289939700020 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China ; Research Fund for the Higher Education Doctoral Program ; Natural Science Foundation of Shaanxi Province of China ; Northwest University of China |
| 源URL | [http://119.78.100.186/handle/113462/34876]  |
| 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, Xian 710069, Peoples R China 2.NW Univ Xian, Dept Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Ting-Xin,Wang Lin,Wang Fei,et al. Density functional theory study of neutral AlSn(n = 2-9) clusters[J]. CHINESE PHYSICS B,2011,20:8. |
| APA | Li Ting-Xin,Wang Lin,Wang Fei,Chen Jun,Jiang Zhen-Yi,&Li Li-Sha.(2011).Density functional theory study of neutral AlSn(n = 2-9) clusters.CHINESE PHYSICS B,20,8. |
| MLA | Li Ting-Xin,et al."Density functional theory study of neutral AlSn(n = 2-9) clusters".CHINESE PHYSICS B 20(2011):8. |
入库方式： OAI收割
来源：近代物理研究所
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