Electronic Structure of the Complex Hydride NaAlH4

Details Electronic Structure of the Complex Hydride NaAlH4 Electronic Structure of the Complex Hydride NaAlH4

2004-01-02

arxiv.org/abs/cond-mat/0401011v1

Physics

Condensed Matter

Materials Science

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.69.155103

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 recent experiment. The electronic structure of AlH3 is also ionic. Implications for the binding of complex hydrides are discussed.

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