Geometrical structures and probable dissociation channels of CrPm+ (m=2, 4, 6, 8) clusters

A density functional theory study on the geometrical structures and probable dissociation channels of CrPm+ (m=2, 4, 6, 8) clusters has been performed. Our results reveal that the tetrahedral P4 structure and linear P2 structure are two stable units in CrPm+ clusters relatively. The lowest energy structures of CrPm+ clusters are constructed by bonding Cr with P4 unit or P2 unit. The bond between Cr and P4 unit or P2 unit is much weaker than the bond between P atoms in P4 or P2 unit. The most probable dissociation channel for CrP8+ cluster is the detachment of P4 unit or P2 unit. Our conclusions are consistent with the previous laser photodissociation experiments.