A Study on the Electronic Structures of Li Intercalated Vanadium Sulfide and Oxide

The layered compounds vanadium disulfide(VS2) and vanadium dioxide(VO2) intercalated with Li are investigated for using the Discrete Variational (DV)-Xalpha molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot...

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Published inJournal of the Korean Institute of Metals and Materials Vol. 45; no. 9; pp. 604 - 608
Main Authors Jung, Hyun-Chul, Won, Dae-Hee, Yoon, Dong-Joo, Kim, Yang-Soo, Kim, Byung-Il
Format Journal Article
LanguageKorean
Published 01.09.2008
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Summary:The layered compounds vanadium disulfide(VS2) and vanadium dioxide(VO2) intercalated with Li are investigated for using the Discrete Variational (DV)-Xalpha 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-Xalpha method can be widely applied in the new practical materials.
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ISSN:1738-8228