高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (8): 1355.

• 研究论文 • 上一篇    下一篇

硅-硫二元团簇[(SiS2)nS]-(n=1～4)的结构和稳定性的量子化学研究

王素凡1,2, 封继康1, 孙家钟1, 刘鹏2, 高振2, 孔繁敖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:2000-06-15 出版日期:2001-08-24 发布日期:2001-08-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事理论化学研究.E-mail:Jikangf@yahoo.com E-mail:Jikangf@yahoo.com
  • 基金资助:

    国家自然科学基金(批准号:29890210)

Quantum ChemicaLInvestigation of Silicon-sulfur Clusters[(SiS2)nS]-(n=1～4)

WANG SU-Fan1,2, FENG Ji-Kang1, SUN Chia-Chung1, LIU Peng2, GAO Zhen2, KONG Fan-Ao2   

  1. 1. State Key Laboratory of Theoreticaland Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics, Instituteof Chemistry, Chinese Academyof Sciences, Beijing 100080, China
  • Received:2000-06-15 Online:2001-08-24 Published:2001-08-24

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摘要： 用密度泛函(DFT)方法(B3LYP/6-31+G*)研究了硅硫团簇[(SiS2)nS]-(n=1～4)的可能几何构型,得到各稳定构型的电子结构,并计算了相应的振动频率,预测了稳定构型的振动光谱.由其稳定构型的比较可在理论上预测团簇的生长规律,并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 possible geometrical structures and relative stability of silicon sulfur clusters [(SiS2)n S]- ( n=1-4) are explored by means of density functional theory(DFT) quantum chemical calculations(B3LYP/63-1+-G*). The effects of polarization functions and electron correlation are includeDIn these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of [(SiS2)n S]- are analyzed by the same method. As the result, the regularity of the [(SiS2)n S]- cluster growing is obtained, and the calculation can be used to predict the mechanism of the [(SiS2)n S]- cluster forming.

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

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