高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (8): 1273.

• 论文 • 上一篇    下一篇

硅硫二元团簇(SiS2)n-(n=1—5)的结构和振动光谱的量子化学研究

王素凡1, 封继康1, 刘建军1, 孙家锺1, 刘鹏2, 高振2, 孔繁敖2   

  1. 1. 理论化学计算国家重点实验室, 吉林大学理论化学研究所, 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:1999-06-15 出版日期:2000-08-24 发布日期:2000-08-24
  • 通讯作者: 封继康(1939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:29890210)

Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS2)n- (n=1—5)

WANG Su-Fan1, FENG Ji-Kang1, LIU Jian-Jun1, SUN Chia-Chung1, LIU Peng2, GAO Zhen2, KONG Fan-Ao2   

  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 Dynamics, Instituteof Chemistry, Chinese Academyof Sciences, Beijing 100080, China
  • Received:1999-06-15 Online:2000-08-24 Published:2000-08-24

PDF (PC)

摘要： 用密度泛函(DFT)方法研究了硅硫团簇(SiS2)n-(n=1—5)的可能几何构型,并计算了相应的振动频率,得到稳定构型的振动光谱.比较其稳定构型可得到团簇的生长规律,由此可初步预测团簇的形成机理.

关键词: 硅硫团簇, 几何构型, 电子结构, 振动光谱

Abstract: The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)n-(n=1—5) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions, diffuse functions and electron correlation are included in those calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2)n- are analyzed by the same method. As the result, the regularity of the (SiS2)n- clusters growing is obtained, and the calculated results can be used to predict the formation mechanism of the (SiS2)n- clusters.

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

中图分类号: 

TrendMD: