【摘要】 利用电荷自洽离散变分Xα (SCC DV Xα)方法计算了LaNi4M (M =Al,Co ,Cu ,Mn)及其氢化物的电子结构 ,分析了LaNi4M合金中替代元素的作用机理。结果发现 :在LaNi4M系中 ,替代元素最外轨道的电荷量与平台氢压有很大关系 ,Ni(1) 4 p轨道在深势井处出现的成键峰是合金平台氢压降低的主要特征。更多还原

【Abstract】 The electronic structures of LaNi₄M （M=Al, Co, Cu, Mn） and their hydrides were investigated by the SCC-DV-Xα （self-consistent-charge discrete variational Xα） method, and the functions of M （Al, Co, Cu, Mn） in LaNi₄M alloy were analyzed. The results show that, in LaNi₄M alloy, the charge number of outer orbits in substitute element is related to the equilibrium plateau pressure. The 4p orbit in Ni （1） atom appears as bond peak in the lower energy region, which is a mainly character that decreases the equilibrium plateau pressure.更多还原