中国物理B ›› 2011, Vol. 20 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/20/3/033101

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Density functional theory study of neutral AlSn(n=,2–9) clusters

李莉莎1, 姜振益2, 李听昕3, 王林3, 王飞3, 陈军3   

  1. (1)Department of Physics, Northwest University, Xi'an 710069, China; (2)Institute of Modern Physics, Northwest University, Xi'an 710069, China; (3)Institute of Modern Physics, Northwest University, Xi'an 710069, China;Department of Physics, Northwest University, Xi'an 710069, China
  • 收稿日期:2010-03-31 修回日期:2010-09-25 出版日期:2011-03-15 发布日期:2011-03-15
  • 基金资助:
    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

Density functional theory study of neutral AlSn(n=2–9) clusters

Li Ting-Xin(李听昕)a)b),Wang Lin(王林)a)b),Wang Fei(王飞)a)b), Chen Jun(陈军)a)b),Jiang Zhen-Yi(姜振益)a)†,and Li Li-Sha(李莉莎)b)   

  1. a Institute of Modern Physics, Northwest University, Xi'an 710069, China; b Department of Physics, Northwest University, Xi'an 710069, China
  • Received:2010-03-31 Revised:2010-09-25 Online:2011-03-15 Published:2011-03-15
  • Supported by:
    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 of China (Grant No. 2010JZ002), and the Graduate Innovation Fund of the Northwest University of China (Grant No. 09YZZ44).

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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 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.

关键词: aluminum sulfur clusters, density functional theory, structure and stability, energy

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.

Key words: aluminum sulfur clusters, density functional theory, structure and stability, energy

中图分类号:  (Ab initio calculations)

  • 31.15.A-
36.40.Mr (Spectroscopy and geometrical structure of clusters) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)