발간논문

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Vol.46, No.9, 604 ~ 609, 2008
Title
A Study on the Electronic Structures of Li Intercalated Vanadium Sulfide and Oxide
정현철 Hyun Chul Jung , 김희진 , 원대희 Dae Hee Won , 윤동주 Dong Joo Yoon , 김양수 Yang Soo Kim , 김병일 Byung Il Kim
Abstract
The Layered compounds vanadium disulfide(VS2) and vanadium dioxide(VO2) intercalated with Li are investigated for using the Discrete Variational (DV)-Xα molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot of density of states supports the covalent bonding properties by showing the overlap between the atoms. There is a strong tendency of covalent bonding between V-S and V-O. The intensity of covalent bonding of VS2 is stronger than VO2. The net charge of LiVO2 is higher than that of LiVS2. This results of the calculation of VO2 and VS2 indicate that DV-Xα method can be widely applied in the new practical materials.
Key Words
Vanadium disulfide, vanadium dioxide, discrete variational-Xα, bond overlap population, electronic states, cluster calculation
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