| 锂嵌入对α-V2O5中O2p和V3d轨道电子结构的影响 |
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| 引用本文： | 李志阳,;林秀珠,;吴启辉.锂嵌入对α-V2O5中O2p和V3d轨道电子结构的影响[J].化学物理学报(中文版),2009(3):241-245. |
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| 作者姓名： | 李志阳 ;林秀珠 ;吴启辉 |
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| 作者单位： | [1]厦门华夏职业学院机电工程系,厦门361005; [2]厦门大学物理系,厦门361005 |
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| 基金项目： | This work was supported of by the National Natural Science Foundation of China （No.20603028）, the Project of Young Talents Innovation of Fujian Province （No.2005J005）, and the Project of New Century Excel- lent Talent of Fujian Province. |
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| 摘 要： | 运用第一性原理计算了锂嵌入对α-V2O5中O2p和V3d轨道电了结构的影响．计算结果表明，不同的锂嵌入位置对O2p和V3d轨道的电了结构有着不同的影响．但锂的嵌入会减弱了V2O5中V=O1键，同时导致V3d导带的劈裂变窄或消失和HO2p价带变宽．最后计算出从每个Li2s轨道到V3d轨道的电子传递数为0．52．
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| 关 键 词： | V2O5 锂嵌入 电子结构 |
Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V205 |
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| Institution: | Zhi-yang Li, Xiu-zhu Lin, Qi-hui Wu( a. Department of Engineering, Xiamen Huaxia College, Xiamen 361005, China b. Department of Physics, Xiamen University, Xiamen 361005, China) |
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| Abstract: | The influence of Li intercalation on the electronic structures of oxygen and vanadium ions in α-V205 was investigated using first-principles calculations based on the density functional theory with local density approximation. Two different intercalation sites for Li in the V205 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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| Keywords: | V2O5 Li intercalation Electronic structure |
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