Abstract:

        We optimized possible geometrical structures of N₄O_n(n=3~4) clusters at the B3LYP/6-31G* level and obtained  five isomers of N₄O₃ and N₄O₄. We also addressed the possibility of N₄O_n(n=3~4) clusters, high energy density materials. We further discovered five transitional states of the dissociation reaction of N₄O₃ (A3, A4), N₄O₄ (B3, B4) and N₄O₅ (Z8) clusters with functoinals B3LYP, BB1K and MPWB1K and the basis set 6-31G* and analyzed their composition mechanism. Energy barrier of functional B3LYP is much lower than that of the other two functionals. Energy barriers of functionals BB1K and MPWB1K are similar to each other and are more reliable than that of functional B3LYP. Therefore, functionals BB1K and MPWB1K are two better methods to calculate the transitional state.

Key words: N₄O_n(n=3~4) clusters, HEDM, B3LYP/6-31G*, energy barrier, decomposition mechanism