磷化镍晶体结构的密度泛函理论研究

A systematic study of the structure, bonding and relative thermodynamic stability of known crystalline nickel phosphides, such as Ni3P, Ni12P5, Ni2P, Ni5P4, NiP, NiP2 and NiP3, were carried out by density functional theory. The elastic behaviors for structurally lesscomplex compounds (Ni2P and NiP3) were then predicted. These data may be helpful in understanding the catalytic behavior of nickel phosphides.