Electronic Structure of the Complex Hydride NaAlH4

Abstract

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.

4 pages, 5 figures

References in corpus (1)

• Weighted Density Approximation Description of Insulating YH${}_3$ and LaH${}_3$

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• Cohesion of BaReH${}_9$ and BaMnH${}_9$: Density Functional Calculations and Prediction of (MnH${}_9{)}^{2-}$ Salts
• Comment on Structural Stability and Electronic Structure for Li${}_3$AlH${}_6$