| Density functional theory study of neutral AlS_n(n=2-9) clusters |
| |
| 作者姓名： | 李听昕 王林 王飞 陈军 姜振益 李莉莎 |
| |
| 作者单位： | [1]Institute of Modern Physics, Northwest University, Xi＇an 710069, China [2]Department of Physics, Northwest University, Xi＇an 710069, China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099), the Research Fund for the Higher Education Doctoral Program (Grant No. 20096101110017), Key Project of Natural Science Foundation of Shaanxi Province |
| |
| 摘 要： | This paper investigates the geometrical structures and relative stabilities of neutral AlS n(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 AlS n 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 AlS n 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 AlS n(n = 2-9) clusters,AlS 4 and AlS 6 are the most stable.
|
| 关 键 词： | aluminum sulfur clusters density functional theory structure and stability energy |
| 收稿时间： | 2010-03-31 |
Density functional theory study of neutral AlSn(n,=,2–9) clusters |
| |
| Li Ting-Xin,Wang Lin,Wang Fei,Chen Jun,Jiang Zhen-Yi and Li Li-Sha.Density functional theory study of neutral AlS_n(n=2-9) clusters[J].Chinese Physics B,2011,20(3):33101-033101. |
| |
| Authors: | Li Ting-Xin Wang Lin Wang Fei Chen Jun Jiang Zhen-Yi and Li Li-Sha |
| |
| Institution: | Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China;Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China;Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China;Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China;Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China |
| |
| Abstract: | 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 Sn 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. |
| |
| Keywords: | aluminum sulfur clusters density functional theory structure and stability energy |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|
