高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (2): 260.

• 论文 • 上一篇    下一篇

铅硫二元团簇Pb5S4+的理论研究

崔勐1, 封继康1, 王素凡1, 孙家锺1, 刘剑波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:1999-01-11 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

Theoretical Studies of Lead-sulfur Binary Pb5S4+Clusters

CUI Meng1, FENG Ji-Kang1, WANG Su-Fan1, SUN Chia-Chung1, LIU Jian-Bo2, 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:1999-01-11 Online:2000-02-24 Published:2000-02-24

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摘要： 用密度泛函方法对铅硫二元团簇Pb5S4+的结构和性能进行了理论研究.结果表明,具有Cs对称性的笼状结构的异构体最稳定.根据计算所推测的该团簇的性质与实验结果相一致.

关键词: 铅硫二元团簇, 几何构型, 电子结构

Abstract: The possible structures and properties of Pb5S4+clusters were studied by using Density Functional Theory (B3LYP) method. The result shows that the most stable isomers is Pb5S4+(Cs) which has a cage structure. Our forecast to the properties of the clusters is agreement with experimental results.

Key words: Lead-sulfur binary clusters, Geometrical structure, Electronic structure

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