采用第-性原理平面波赝暖势方法研究了两种氨硼烷结构(Pmn21及P42cm)的晶格参数、电子结构以及动力学性质.结果表明,Pmn21结构的能量低于P42cm结构,与实验观测结果相符,即低温相为Pmn21结构而室温相为P42cm结构.Pmn21到P42cm相变所引起的结构变化主要体现为氨硼烷分子间双氢键键长显著增加,而分子内部化学键键长变化不大.根据电子态密度分析了氨硼烷的成键状态.氨硼烷室温相的XRD图谱和FTIR图谱的理论预测结果与实验结果符合得较好.
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