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

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