| 引用本文： |
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苏强,黄存可,黄丹,菅晓玲,张睿,郭进.替代元素对储氢合金ZrMn2电子结构的影响[J].广西科学,2005,12(1):39-42,45. [点击复制]
- Su Qiang,Huang Cunke,Huang Dan,Jian Xiaoling,Zhang Rui,Guo Jin.Effects of Substitute Elements on the Electronic Structure of ZrMn2 Hydrogen Storage Alloys[J].Guangxi Sciences,2005,12(1):39-42,45. [点击复制]
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| 摘要: |
| 利用电荷离散变分Xα(SCC-DV-Xα)方法计算ZrMnM(M=Mn、Co、V、Fe)及其氢化物的电子结构,分析替代元素M电子结构变化对吸氢性能的影响。结果表明,替代元素M的3d电子变化是影响ZrMnM合金储氢性能的主要原因之一,替代元素3p轨道的电荷占据数可作为比较ZrMnM氢化物稳定性的依据。 |
| 关键词: 电子结构 ZrMn2 储氢性能 |
| DOI： |
| 投稿时间：2004-10-08 |
| 基金项目:国家自然科学基金资助项目(50171023)、教育部科研重点资助项目(03104)、广西科学基金资助项目(桂科基0144033,桂科自0249004)和广西大学科研重点资助项目(2004ZD04)。 |
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| Effects of Substitute Elements on the Electronic Structure of ZrMn2 Hydrogen Storage Alloys |
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Su Qiang, Huang Cunke, Huang Dan, Jian Xiaoling, Zhang Rui, Guo Jin
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| (Coll. of Phy. Sci. and Tech., Guangxi Univ., Nanning, Guangxi, 530004, China) |
| Abstract: |
| The electronic structures of ZrMnM(M=Mn,Co,Fe,V) and their hydrides,which were applied to analyze the effects on hydrogen storage properties,were investigated by SCC-DV-Xα(Self-Consistent-Charge Discrete Variational Xα method.The results show that the chance of 3d electron of substitute element is an important factor which affects the hydrogen storage properties of ZrMnM alloys,and the charge population of 3p orbit in substitute element can be taken as a criterion for comparing stabilization among ZrMnM hydrides. |
| Key words: electronic structure ZrMn2 hydrogen storage property |
