| LaNi5及其氢化物的价电子结构理论计算 |
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| 引用本文： | 张磊,李世春.LaNi5及其氢化物的价电子结构理论计算[J].兵器材料科学与工程,2011,34(1):9-13. |
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| 作者姓名： | 张磊 李世春 |
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| 作者单位： | 中国石油大学(华东)机电工程学院,山东,东营,257061;烟台大学,机电汽车工程学院,山东,烟台,264005;中国石油大学(华东)机电工程学院,山东,东营,257061 |
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| 基金项目： | 国家自然科学基金项目(50371059) |
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| 摘 要： | 运用固体与分子经验电子理论(EET),定量分析LaNi5溶氢前后的价电子结构变化。结果表明:LaNi5中,平行于xoy平面内原子间的键合较强,而平行于z轴方向原子间的键合很弱,原子键合呈现明显的各向异性分布。LaNi5H7中,Ni—H键的键能远大于La—H键,正是通过这两种元素的协调作用,形成中等强度的化学键,有利于可逆的吸放氢反应发生。EET理论给出的电子结构计算结果与第一原理的计算结果相吻。LaNi5溶氢后,平均晶格电子数显著减少,脆性增加,同时考虑到LaNi5中原子键合的各向异性分布,因此该合金反复吸放氢后易粉化。
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| 关 键 词： | LaNi5 储氢 EET 电子结构 键能 |
Theoretical calculation of valence electron structure for LaNi5 and its hydride |
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| ZHANG Lei,LI Shichun.Theoretical calculation of valence electron structure for LaNi5 and its hydride[J].Ordnance Material Science and Engineering,2011,34(1):9-13. |
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| Authors: | ZHANG Lei LI Shichun |
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| Affiliation: | ZHANG Lei1,2,LI Shichun1(1.School of Electromechanical Engineering,China University of Petroleum(East China),Dongying 257061,China,2.School of Electromechanical and Automobile Engineering,Yantai University,Yantai 264005,China) |
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| Abstract: | The changes in valence electron structures of LaNi5 and its hydride are quantitatively analyzed in the electron level by means of Empirical Electron Theory of Solids and Molecules(abbreviated as EET).The results show that,in LaNi5,bonds between atoms in the planes parallel to xoy plane are stronger,while bonds between atoms along the axis parallel to z axis are much weaker,so bonds between atoms take on remarkable anisotropic distribution.In addition,for LaNi5H7,hydrogen atoms have stronger bonds with Ni at... |
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| Keywords: | LaNi5 hydrogen storage EET electron structure bond energy |
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