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。
The electronic structures of LaNi_4M (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 LaNi_4M alloy were analyzed. The results show that, in LaNi_4M 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.
出处
《中国有色金属学报》
EI
CAS
CSCD
北大核心
2003年第5期1141-1145,共5页
The Chinese Journal of Nonferrous Metals
基金
国家自然科学基金资助项目 (5 0 1710 2 3 )
教育部科研重点资助项目 (0 3 10 4)
广西科学基金资助项目 (桂科基 0 14 40 3 3
桂科自0 2 490 0 4)
广西"十百千人才工程"资助项目 (2 0 0 0 2 2 0 )
