Abstract: The geometric configurations, electronic structures and vibrational frequency of the AlmN(m=2～9)clusters were calculated with B3LYP method at 6-31G* level. The calculations show that the ground states of AlmN clusters can be rapidly obtained by adding an N atom to the different positions of Alm clusters. Analysis of the geometrical parameters of ground states structure reveals that there are only Al－N bonds in the chained and planar structures with m＜4, while there coexist Al－N bonds and Al－Al bonds in the structures with m≥4. Analysis of the energy of ground states structure shows the Al2N and Al3N clusters are more stable.

Key words: Al_mN clusters, Density functional theory(DFT), Structure and stability