Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (2): 260.

• Articles • Previous Articles     Next Articles

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

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

CLC Number: 

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