Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (3): 436.

• Articles • Previous Articles     Next Articles

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

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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