Investigation Of Electrical Structure And Interaction Of Elements On LaNi₅-based Alloys And Their Hydrides

The first principle based on density functional theory was applied toelectrical band structure for LaNi₂M₃(M=Ni, Al, Co, Cu, Mn) alloys andtheir hydrides, the interaction among elements and hydrogen actionmechanism for hydrides were discussed. The results show that forLaNi₂M₃(M=Ni, Co, Cu, Mn,) alloys and their hydrides, the bands heapsnear Fermi level and cross which show classical metallics, 3d orbital actionis main way of interaction between Nil and substitute element M(Ni, Co,Cu, Mn), the bonding action between H and Nil atom results from H-ls andNil-3d orbital interaction LaNi₂M₃(M=Ni, Co, Cu, Mn) hydride, while inLaNi₂Al₃H₃, the bonding action is H-ls and Nil spd hybrid orbital action.As regards electron transport, some electrons transfer from La atom tosubstitute element M(Ni, Al, Co Cu, Mn).