First-principles study of alkaline-earth alanates

被引：0
|
作者：
Lovvik, O. M. [1 ]
Molin, P. N. [1 ]
机构：
[1] Univ Oslo, Ctr Mat Sci & Nanotechnol, POB 1126, N-0318 Oslo, Norway
来源：
HYDROGEN IN MATTER | 2006年 / 837卷
关键词：
metal hydrides; alanates; hydrogen storage; ab inito calculations; density functional theory; modelling;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Ground-state properties of magnesium alanate Mg(AlH4)(2) and calcium alanate Ca(AlH4)(2) have been calculated using the generalized-gradient approximation of density-functional theory. Most of the differences between the two compounds are easily explained by the different size of the alkaline-earth ions: bond lengths, coordination, and peak electron density. In addition, Ca alanate exhibits a relatively strong spherical electron attractor around Ca, the analogue is not seen in Mg alanate.
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页码：85 / +
页数：3
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