Electronic structure of the complex hydride NaAlH 4

摘要: Density-functional calculations of the electronic structure complex hydride ${\mathrm{NaAlH}}_{4}$ and reference systems NaH ${\mathrm{AlH}}_{3}$ are reported. We find a substantially ionic for ${\mathrm{NaAlH}}_{4},$ which emphasizes importance solid-state effects in this material. The relaxed hydrogen positions good agreement with recent experiment. is also ionic. Implications binding hydrides discussed.