An investigation of correlation between electronic structure of LaNi4M (M=Ni, Cu, Mn, Al) and hydrogen absorption properties

The electronic structure of LaNi4M (M=Ni, Cu, Mn, Al) and their hydrides were investigated by the 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 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.