Zhi-yang Li, Xiu-zhu Lin, Qi-hui Wu. Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5[J]. Chinese Journal of Chemical Physics , 2009, 22(3): 241-245. doi: 10.1088/1674-0068/22/03/241-245
Citation: Zhi-yang Li, Xiu-zhu Lin, Qi-hui Wu. Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5[J]. Chinese Journal of Chemical Physics , 2009, 22(3): 241-245. doi: 10.1088/1674-0068/22/03/241-245

Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5

doi: 10.1088/1674-0068/22/03/241-245
Funds:  This work was supported of by the National Natural Science Foundation of China (No.20603028), theProject of Young Talents Innovation of Fujian Province(No.2005J005), and the Project of New Century Excellent Talent of Fujian Province.
  • Received Date: 2008-11-07
  • The influence of Li intercalation on the electronic structures of oxygen and vanadium ions in α-V2O5 was investigated using first-principles calculations based on the density functional theory with local density approximation. Two different intercalation sites for Li in the V2O5 lattices were considered. The calculation results demonstrate that intercalated Li ions at different sites show different effects on the electronic structures of O2p and V3d orbitals. But in both cases Li intercalation will weaken the V=O1 bonding and cause the split-off in V3d valence band to narrow or even disappear and simultaneously broaden the O2p conduction band. Further, the average electron transfer number from per intercalated Li2s to V3d orbitals is determined to total be about 0.52.
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Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5

doi: 10.1088/1674-0068/22/03/241-245
Funds:  This work was supported of by the National Natural Science Foundation of China (No.20603028), theProject of Young Talents Innovation of Fujian Province(No.2005J005), and the Project of New Century Excellent Talent of Fujian Province.

Abstract: The influence of Li intercalation on the electronic structures of oxygen and vanadium ions in α-V2O5 was investigated using first-principles calculations based on the density functional theory with local density approximation. Two different intercalation sites for Li in the V2O5 lattices were considered. The calculation results demonstrate that intercalated Li ions at different sites show different effects on the electronic structures of O2p and V3d orbitals. But in both cases Li intercalation will weaken the V=O1 bonding and cause the split-off in V3d valence band to narrow or even disappear and simultaneously broaden the O2p conduction band. Further, the average electron transfer number from per intercalated Li2s to V3d orbitals is determined to total be about 0.52.

Zhi-yang Li, Xiu-zhu Lin, Qi-hui Wu. Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5[J]. Chinese Journal of Chemical Physics , 2009, 22(3): 241-245. doi: 10.1088/1674-0068/22/03/241-245
Citation: Zhi-yang Li, Xiu-zhu Lin, Qi-hui Wu. Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5[J]. Chinese Journal of Chemical Physics , 2009, 22(3): 241-245. doi: 10.1088/1674-0068/22/03/241-245

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