磷化镍晶体结构的密度泛函理论研究

摘要: 运用密度泛函理论系统地研究了已知的磷化镍晶体如Ni3P、 Ni12P5、 Ni2P、 Ni5P4、 NiP、 NiP2 和 NiP3等的结构、成键以及相关的热力学稳定性，对于结构简易化合物（Ni2P和NiP3）的弹性行为进行了预测。这些数据有助于更好的理解磷化镍的催化活性。

Abstract: 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.