The geometric configurations, electronic structures and vibrational frequencies of the Al_mN and Al_mN⁺ (m=2～9) clusters were calculated with B3LYP method at 6-311G^* level. The calculations show that the ground states of Al_mN clusters can be rapidly obtained by adding nitrogen atom to the different positions of Al_m clusters. The dissociation energies and secondary energy differences of the ground states reveal that the Al_mN clusters with even m are more stable than those with odd m. The analysis of the adiabatic ionization potential of ground state structures shows that the Al 2N and Al 3N clusters are more stable.

Key words: Al_mN and Al_mN⁺ clusters, density functional theory, structure and stability, ground state