Abstract
The electronic structure of LaNi 4M (M=Ni, Cu, Mn, Al) and their hydrides were investigated by the self-consistent-charge discrete variational X α method. The results show that the stabilities of LaNi 4M 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 LaNi 4M is effected 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, the orbital action, however, is weaken when hydride is formed.
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