Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (9): 1447.

• Articles • Previous Articles     Next Articles

Geometry and Stability of Vanadium-sulfide Clusters V2S2+and V3S4+

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

  1. 1. State Kcy Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:1998-11-18 Online:1999-09-24 Published:1999-09-24

Abstract: The possible geometrical structures of V2S2+、V3S4+clusters were optimized using the methods of ab inilio Molecular Orbital Unrestricted or Restricted Hartree-Fock (UHF,RHF) and Density Function Theory (DFT).The corresponding stable geometries and electronic structures were obtained.The calculation may be used to explain the relative experimental results.

Key words: Vanadium-Sulfide cluster, Geometry, Electronic structure

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