Structures and kinetic stability of N7 cluster

Structures and kinetic stability of five N7 isomers with low spin, including three isomers previously studied, were investigated by the second-order Møller–Plesset (MP2) theory and density functional theory (DFT) methods. Two open-chain structures with CS and C2 (or C2v) symmetry were predicted to be local minima on the N7 potential energy surfaces, respectively. The previously reported CS-symmetric minimum consisting of a five-membered ring and a N2 side chain was not found to be stable. The isomerization and decomposition pathways of the isomers were also investigated.