LaNi5中贮氢间隙位的电子结构分析

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LaNi，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LaNi，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。

The Electronic Structure of the Hydrogen Interstitial Site in LaNi5

The calculations of total energy, band structure, electronic density of states and Mulliken population of LaNi5 have been performed by adopting the method of total energy based on the Density Functional Theory. The augmented plane wave function was selected as the basis set in combination with Ultra-soft Pseudopotential technology. The electronic structures of LaNi5 and LaNisH and the change in the formation of LaNisH were analyzed according to the result of total density of states and partial density of states for different orbits. The metal-hydrogen bonding feature was discussed. The stability of the hydrogen interstitial site and the preferred site occupation of the absorbed hydrogen atoms were preliminarily explored.