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Based on the density functional theory pseudopotential plane wave method to calculate the RENi5 (RE = La, Ce, Pr, Nd) alloys and their hydrides of the energy band structure , electron density of states as well as Mulliren population according to the calculation results , analysis RENi5 , (RE = La, Ce, Pr, Nd) of the electronic structure of the alloy and different bits of voids hydrogen absorbing stability. The results show that : RENi5 (RE = La , Ce , Pr, Nd ) alloy and its hydride energy band structure in the vicinity of the Fermi level band to interleaved and through the Fermi level , the metal alloy has obvious ; RENi5 (RE = La , Ce, Pr , Nd ) alloy, the main interaction between Ni-3d with the RE-5d orbit ; alloy atomic orbital charge transfer RE atoms lose electrons in each alloy , Ni atoms the electron . Hydride , RENi5 (RE = La, Ce, Pr, Nd) between the H atom and an Ni atom the successful key role , mainly H-1s and Ni-4s, Ni-4p, Ni-3d orbital interactions , while H and RE (= La, Ce, Pr, Nd) atom no significant bond ; RENi5 ( RE = La , Ce, Pr , Nd ) between each atom of the alloy of hydrogen-absorbing than the hydrogen-absorbing front weakened ; RENi5 base alloy , H priority filling 6m and 12n gap .
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