A density functional theory study on the Ti/P binary cluster ions

Abstract

Under the framework of density functional theory, an all-electron calculation on the geometrical structures and dissociation channels of Ti/P binary cluster ions has been carried out. The P2, P3 and P4 structures are found to be the relatively stable units in these cluster ions. The lowest energy geometries of these Ti/P binary cluster ions may be constructed by bonding Ti, Ti2, Ti3 or Ti4 unit with one or two relatively stable P2, P3 and P4 units. The most possible dissociation channels of these Ti/P binary cluster ions are the detachment of P2, P3 or P4 fragment. It is well consistent with the photodissociation experimental results.