Ca,Pd,Sn,La对MgH2电子结构的影响

稀有金属材料与工程, 2004, 33(5): 485-489.

Ca,Pd,Sn,La对MgH2电子结构的影响

陈东 ^1, , 陈廉 ^2, , 王元明 ^3, , 刘实 ^4, , 陈德敏 ^5, , 马常祥 ^6, , 王隆保 ^7,

1.中国科学院金属研究所,辽宁,沈阳,110016;东北大学,辽宁,沈阳,110006

2.中国科学院金属研究所,辽宁,沈阳,110016

3.中国科学院金属研究所,辽宁,沈阳,110016

4.中国科学院金属研究所,辽宁,沈阳,110016

5.中国科学院金属研究所,辽宁,沈阳,110016

6.东北大学,辽宁,沈阳,110006

7.中国科学院金属研究所,辽宁,沈阳,110016

基金项目: 国家重点基础研究发展计划(973计划)(G2000026403) 国家自然科学基金(50131050)

关键词： Mg(M)H2(M=Ca,Pd,Sn,La) , 离散变分方法(DVM) , 电子结构 , 成键特性

Ca, Pd, Sn and La Effects on the Electronic Structure of MgH2

采用基于第一原理的离散变分方法(DVM),研究了Ca,Pd,Sn,La等原子替代镁氢化物MgH2原子团簇中心Mg原子对镁氢化物电子结构及其成键特性的影响.通过分析晶体轨道重叠集居数(COOP),键序(BO)和键差分电荷密度等计算结果表明:Ca,Pd,Sn,La等原子对关系到Mg(M)H2结构稳定性的Mg-H键具有明显影响;它们最近邻镁原子周围的电荷密度重新分布并具有明显的各向异性,当M是Ca,Pd,La时,其最近邻Mg和H之间键序变化不大,稍有增加,当M是Sn时,则大幅减弱,其逐增顺序为Sn＜La＜Pd＜Ca;而且,对其它位置Mg与氢之间相互作用也有一定程度的影响.

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