高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (3): 436.

• 论文 • 上一篇    下一篇

银硫二元团簇[Ag·(Ag2S)n]+(n=1,2)的从头算研究

崔勐1, 封继康1, 葛茂发1, 王素凡1, 孙家锺1, 高振2, 孔繁敖2   

  1. 1. 吉林大学理论化学计算国家重点实验室, 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:1998-03-20 出版日期:1999-03-24 发布日期:1999-03-24
  • 通讯作者: 封继康
  • 作者简介:崔勐,男,27岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29890210)资助课题

Ab initio Study of Silver Sulfur Binary [Ag·(Ag2S)n]+(n=1,2) Clusters

CUI Meng1, FENG Ji-Kang1, GE Mao-Fa1, WANG Su-Fan1, SUN Chia-Chung1, GAO Zhen2, KONG Fan-Ao2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. State Key Laboratory of Molecular Reaction Dynamics Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100080
  • Received:1998-03-20 Online:1999-03-24 Published:1999-03-24

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摘要： 用abinitio分子轨道限制Hartree-Fock(RHF)和密度泛函(DFT)方法对团簇[Ag·(Ag2S)n]+(n=1,2)的各种可能的几何构型分别进行全优化,得到其稳定的几何构型和电子结构.并对这两种团簇可为硫敏化中心自由电子深陷阱的存在形式作出合理解释.

关键词: 银硫二元团簇, 几何构型, 电子结构

Abstract: The possible geometrical structures of [Ag·(Ag2S)n]+(n=1,2) cluster were optimized by using the methods of ab initio Molecular Orbital Restrict Hatree-Fock(RHF) and Density Function Theory(DFT). The corresponding stable geometries and electronic structures were obtained. That the two clusters can act as the deep trap of free electron of sulfur sensitive center was also explained.

Key words: Silver sulfur binary cluster, Geometry structure, Electronic structure

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