Geometrical structures and possible dissociation channels of MnP n + (n = 2–8) binary cluster ions

Abstract

An all-electron (AE) calculation on the geometrical structures and possible dissociation channels of MnPn+ (n = 2–8) cluster ions has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. The lowest energy structures of MnPn+ (n = 2–8) cluster ions may be regarded as the outcome of bonding between Mn atom and one or two units of P2, P3, and P4. The most possible dissociation channels of MnPn+ (n = 2–8) cluster ions are the detachment of P2, P3, or P4 unit. These conclusions are basically consistent well with previous works in which the P2 and P4 structures are regarded as two relatively stable units and easy to be stripped.