Electronic structure of the complex hydride NaAlH4 -: art. no. 155103

被引：63

作者：

Aguayo, A ^{[1
]}

Singh, DJ ^{[1
]}

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.69.155103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density-functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of solid-state effects in this material. The relaxed hydrogen positions in NaAlH4 are in good agreement with the recent experiment. The electronic structure of AlH3 is also ionic. Implications for the binding of complex hydrides are discussed.

引用

页码：155103 / 1

页数：5

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