Quantum Chemical Study on Geometry and Property of Cluster Ni_4P

1INTRODUCTION Amorphous alloys attractive to scientists have worked in the field of materials and catalysts since they have many excellent physical and chemical pro-perties,such as high magnetic susceptibility,high specific heat,high strength,ductile in compression,low coefficient of friction,high corrosion resistance,super plasticity within the range,ferromagnetism and super conductivity1~5].Especially,amorphous alloys as catalytic materials have shown either hig-her activity or selectiv…

Quantum Chemical Study on Geometry and Property of Cluster Ni4P

A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state (configuration 1(4)) is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4P. P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom P. Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state (DOS), the highest catalytic active property in cluster Ni4P is owned to configuration 1(4).