根据密度泛函理论,采用总体能量计算方法,以扩展平面波函数为基集,并结合超软赝势技术,计算了LaNi5及其5种不同贮氢间隙位的总体能量、能带结构、电子态密度以及Mulliken布居电荷.根据计算结果,分析了LaNi5及LaNi5H的电子结构及氢化物形成前后电子结构的变化,讨论了M-H键的特征,初步探讨了各贮氢间隙位的稳定性及氢原子更倾向占据的间隙位.
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