Electronic Structure of the Complex Hydride NaAlH4

TL;DR

This study uses density functional calculations to analyze the electronic structure of NaAlH4, revealing its ionic nature and highlighting the significance of solid state effects in complex hydrides.

Contribution

It provides the first detailed density functional analysis of NaAlH4's electronic structure, emphasizing its ionic character and the importance of solid state effects.

Findings

NaAlH4 has a substantially ionic electronic structure.

Relaxed hydrogen positions agree with experimental data.

AlH3 also exhibits ionic electronic structure.

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.