Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (07): 716-720.doi: 10.3866/PKU.WHXB20050704

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Quantum Chemistry Study on Electronic Structure of Vanadium Hydride

LI Rong; ZHOU Shang-qi; CHEN Chang-guo; LIANG Guo-ming; LIU Shou-ping; KONG Ji-lan   

  1. College of Material Science and Engineering, Chongqing University, Chongqing 400044: College of Chemistry, Chongqing Normal University, Chongqing 400047
  • Received:2004-10-13 Revised:2004-12-30 Published:2005-07-15
  • Contact: LI Rong

Abstract: The electronic structure of V and VHx (x=0, 1, 2) in vanadium-based solid solution was calculated by using self-consistent-charge discrete variational (SCC-DV-Xα) method of quantum chemistry. The results demonstrated that the interaction between V and H in VH and VH2 was not only ionic but also covalent; the V-H bond between V and H bands in hydride VH2 was weaker than that in VH. The bonds were due to interaction between the V 4s and H 1s in hydride VH, and the interaction between V 4s, V 3d and H 1s in VH2. Fermi energy level in VH was lower than in VH2. The results suggested that VH is more stable.

Key words: Metallic materials, Vanadium hydride, SCC-DV-Xα method, Electronic structure