| 锂离子电池负极材料CuSn的Li嵌入性质的研究 |
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| 引用本文： | 侯柱锋,刘慧英,朱梓忠,黄美纯,杨勇.锂离子电池负极材料CuSn的Li嵌入性质的研究[J].物理学报,2003,52(4):952-957. |
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| 作者姓名： | 侯柱锋 刘慧英 朱梓忠 黄美纯 杨勇 |
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| 作者单位： | (1)集美大学基础教学部，厦门 361021; (2)厦门大学固体表面物理化学国家重点实验室，厦门 361005; (3)厦门大学物理系，厦门 361005 |
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| 基金项目： | 国家自然科学基金（批准号：10174058）资助的课题. |
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| 摘 要： | 使用基于混合基表示的第一原理赝势法，研究了锂离子电池非碳类负极材料CuSn的Li嵌入时的形成能以及相应的电子结构.还给出了Li嵌入时的体积变化，能带结构、电子态密度以及电荷密度分布等性质, 并讨论了CuSn作为负极材料的特点.计算发现，Cu-Sn化合物在闪锌矿结构时，Li嵌入主体材料时的嵌入形成能大致在3.5eV附近.
关键词：
锂离子电池
负极材料
CuSn
电子结构
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| 关 键 词： | 锂离子电池 负极材料 CuSn 电子结构 |
| 文章编号： | 1000-3290(2003)04-0952-06 |
| 收稿时间： | 5/1/2002 12:00:00 AM |
| 修稿时间： | 8/9/2002 12:00:00 AM |
Investigation of lithium insertion in anode material CuSn for lithium-ion batteries |
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| Hou Zhu-Feng,Liu Hui-Ying,Zhu Zi-Zhong,Huang Mei-Chun and Yang Yong.Investigation of lithium insertion in anode material CuSn for lithium-ion batteries[J].Acta Physica Sinica,2003,52(4):952-957. |
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| Authors: | Hou Zhu-Feng Liu Hui-Ying Zhu Zi-Zhong Huang Mei-Chun and Yang Yong |
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| Abstract: | An ab initio method with mixed-basis norm-conserving non-local pseudopotentials has been employed to investigate the non-carbon-baring anode material-CuSn for lithium-ion batteries. The lithium intercalation energies and their electronic structures have been calculated. The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in CuSn are also presented. The characteristics of CuSn as an anode material for lithium ion batteries are also discussed. By calculation, we have found that the insertion formation energy of Li insertion CuSn electrode with zinc-blende-type structures as the host framework is about 3.5eV. |
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| Keywords: | lithium-ion batteries anode materials CuSn electronic structure |
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