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

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	Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in alpha-V2O5
	Li, Zhi-yang ; Lin, Xiu-zhu ; Wu, Qi-hui ; Wu QH(吴启辉)
刊名	http://dx.doi.org/10.1088/1674-0068/22/03/241-245
	2009-06
关键词	V2O5 THIN-FILMS VANADIUM PENTOXIDE PHOTOEMISSION-SPECTROSCOPY PRECIPITATION METHOD LITHIUM OXYGEN SURFACE SPECTRA CLUSTER SITES
英文摘要	National Natural Science Foundation of China [20603028]; Project of Young Talents Innovation of Fujian Province [2005J005]; Project of New Century Excellent Talent of Fujian Province; The influence of Li intercalation on the electronic structures of oxygen and vanadium ions in alpha-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.
语种	英语
出版者	CHINESE J CHEM PHYS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/91585]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Li, Zhi-yang,Lin, Xiu-zhu,Wu, Qi-hui,et al. Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in alpha-V2O5[J]. http://dx.doi.org/10.1088/1674-0068/22/03/241-245,2009.
APA	Li, Zhi-yang,Lin, Xiu-zhu,Wu, Qi-hui,&吴启辉.(2009).Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in alpha-V2O5.http://dx.doi.org/10.1088/1674-0068/22/03/241-245.
MLA	Li, Zhi-yang,et al."Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in alpha-V2O5".http://dx.doi.org/10.1088/1674-0068/22/03/241-245 (2009).