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Citation: LI Rong, ZHOU Shang-qi, CHEN Chang-guo, LIANG Guo-ming, LIU Shou-ping, KONG Ji-lan. Quantum Chemistry Study on Electronic Structure of Vanadium Hydride[J]. Acta Physico-Chimica Sinica, ;2005, 21(07): 716-720. doi: 10.3866/PKU.WHXB20050704 shu

Quantum Chemistry Study on Electronic Structure of Vanadium Hydride

1.
College of Material Science and Engineering, Chongqing University, Chongqing 400044： College of Chemistry, Chongqing Normal University, Chongqing 400047

Received Date: 13 October 2004
Available Online: 15 July 2005

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.
- Metallic materials;Vanadium hydride;SCC-DV-Xα method;Electronic structure
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