Geometrical structures and dissociation channels of MP n + (M = Fe, Co or Ni; n = 2, 4, 6 or 8) binary cluster ions

Abstract

A density functional theory study on the geometrical structures and dissociation channels of MPn+ (M = Fe, Co or Ni; n = 2, 4, 6 or 8) binary cluster ions has been performed. The tetrahedral P4 structure and linear P2 structure are found to be two relatively stable units in these ions. The lowest energy structures of MPn+ cluster ions are constructed by bonding a twofold or fourfold M atom with a P4 or P2 unit. The M–P bond is clearly weaker than the P–P bond. The most likely dissociation channel of the MPn+ cluster ions is the detachment of a P4 or P2 fragment. This conclusion is well consistent with the published experimental data and consistent with our previously reported theoretical study on the CrPm+ (m = 2, 4, 6 or 8) cluster ions.