Spatial and electronic structure of the Ni_3P surface

摘要

To understand the catalytic effect in the Ni-Ni_3P for the growth of carbon nanostructures, the structural and electronic properties of Ni_3P surface are calculated from first-principles calculations. The calculated surface energies for the (001)-Ni_4P_4-terminated surface, the (001)-Nis-terminated surface, and the (110)-Nig-terminated surface show that the (001)-Ni_4P_4-terminated surface is energetically more stable within the allowed range of the chemical potential of P. Through the analysis of the partial density of states of Ni and P atoms in surface and bulk states, respectively, it is further found that due to the bond contractions of the surface layer, the core-level shifts of P atoms in the (001 )-Ni_4P_4-terminated surface make P atoms in the Ni_3P particles act as a catalyst. Finally, the obtained results of the work function show that the (001)-Ni_4P_4-terminated surface has the largest work function when compared with the other two studied surfaces.