Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (01): 5-9.doi: 10.3866/PKU.WHXB20010102

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Ab Initio Study on the Bonding Features of Molybdenum Sulfide Slabs

Pang Xian-Yong;Xu Yuan-Yuan;Li Yong-Wang   

  1. College of Chemical engineering,Taiyuan University of Technology Guest researcher in State Key Laboratory of Coal Conversion ,Taiyua 030024;1 State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001
  • Received:2000-03-09 Revised:2000-06-12 Published:2001-01-15
  • Contact: Li Yong-Wang

Abstract: The geometric structures of molybdenum sulfide slabs,(n=0,1,2,3,4,6) and Mo7S24H12 were optimized by using ab initio method at HF/MINI/ECP and UHF/MINI/ECP level of theory.The optimized geometry parameters of Mo7S24 were in agreement with the experimental values found in literature.For the unique atoms in these structures,the bonding features were found to be different for the same type of atoms with different coordination positions in a structure.The charging or hydrogenation of the Mo7S24 structure caused significant change in these features and their total energy.

Key words: Molybdenum sulfide slabs, Ab initio, Bonding