高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (2): 255.

• 论文 • 上一篇    下一篇

硅-硫团簇(SiS2)n+(n=1-3)的结构和振动光谱的量子化学研究

王素凡1, 封继康1, 崔勐1, 孙家锺2, 刘鹏2   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 中国科学院化学研究所分子反应动力学国家重点实验室, 北京 100080
  • 收稿日期:1999-01-18 出版日期:2000-02-24 发布日期:2000-02-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29573104,29890210)资助

Quantum Chemical Study of Silicon-sulfur Clusters(SiS2)n+(n=1-3)

WANG Su-Fan1, FENG Ji-Kang1, CUI Meng1, SUN Chia-Chong2, LIU Peng2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratoryof Molecular Reaction Dynamic, Instituteof Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:1999-01-18 Online:2000-02-24 Published:2000-02-24

摘要: 用密度泛函(DFT)方法研究了硅硫团簇(SiS2)n+(n=1-3)的各种可能的几何构型和电子结构,并计算了相应的振动光谱,得到(SiS2)n+的生长规律,由此预测了(SiS2)n+团簇的形成机理.

关键词: 硅-硫团簇, 几何构型, 电子结构, 振动光谱

Abstract: The possible geometrical structures and relative stability of silicon-sulfur clusters(SiS2)n+(n=1-3) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of (SiS2)n+are analyzed by the same method. As the result, the regularity of the (SiS2)n+cluster growing is obtained, and the calculation can be used to predict the mechanism of the (SiS2)n+cluster forming.

Key words: Silicon-sulfur clusters, Geometry, Electronic structure, Vibrational spectrum

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