(1. 廣西大學(xué) 物理系， 南寧 530004;
2. 廣西師范大學(xué) 化學(xué)化工系， 桂林 541004)
摘 要: 利用電荷自洽離散變分Xα(SCC-DV-Xα)方法計(jì)算了LaNi4M(M=Ni，Cu，Mn， Al)及其氫化物的電子結(jié)構(gòu)，分析了電子結(jié)構(gòu)對吸氫性能的影響。結(jié)果表明：LaNi4M氫化物的穩(wěn)定性與氫原子的電荷轉(zhuǎn)移密切相關(guān)，進(jìn)入H1s軌道的電荷增大，將會(huì)降低其穩(wěn)定性；LaNi4M的循環(huán)壽 命與合金中La的4f和Ni(1)的4p軌道間的成鍵強(qiáng)度有關(guān)，雜化成鍵越強(qiáng)，相應(yīng)的循環(huán)壽命越長；Ni(3)的3d軌道也與La的4f軌道有成鍵作用，但這種作用在吸氫后被減弱。
關(guān)鍵字: 電子結(jié)構(gòu)；吸氫性能；LaNi4M氫化物
structure of LaNi5 base alloys and
hydrogen absorption properties
（1.Department of Physics, Guangxi University,
Nanning 530004, China;
2.Department of Chemistry and Chemical Engineering,
Guangxi Normal University, Guilin 541004, China）
Abstract:The electronic structures of LaNi4M(M=Ni, Cu, Mn, Al) and their hydrides we re investigated by the SCC-DV-Xα (Self-Consistent-Charge Discrete Variational Xα) method. The results show that the stabilities of LaNi4M hydrides are related to charge transferred to hydrogen atom, which is found to be strengthen by decrease of the transferred charge; the cycle lifetime of LaNi4M is affected by strength of bond between 4f orbit in La atom and 4p orbit in Ni(1) atom, the stronger the bond is, the longer the cycle lifetime is; there is also a orbital action between 3d orbit in Ni(3) atom and 4f orbit in La atom, however the orbital action is weaken when hydride is formed.
Key words: electronic structure; hydrogen absorption properties; LaNi4M hydride
