Abstract: Calculations were performed on some low-lying electronic states for Ru2 by using density functional method(B3LYP). The results showed that the ground state of Ru2 is 7Δu with re=228 pm， ωe=338 cm－1 and De=1.92 eV， which are in good agreement with the previous results obtained at high level of theory. We also studied the activation of the nitrogen of Ru2N2 clusters having C2v symmetry, and obtained the calculated properties and energies of different optimized geometries. The results indicated that the activation extent of nitrogen depends on the number of feedback orbitals. In general, the more activated the nitrogen molecule, the higher the system energy. At the same activation situations, the higher the multiplicity, the lower the system energy.

Key words: Ru₂, Ru₂N₂, Electronic state, DFT method