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

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 P-2, P-3 and P-4 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, Ti-2, Ti-3 or Ti-4 unit with one or two relatively stable P-2, P-3 and P-4 units. The most possible dissociation channels of these Ti/P binary cluster ions are the detachment of P-2, P-3 or P-4 fragment. It is well consistent with the photodissociation experimental results.