Stability and the structures of Nitrogen clusters N10

The structures and stability of nitrogen cluster N10 were studied using DFT and MP2 methods. Eleven minima were optimized and characterized by both B3LYP/6-31G* and MP2/6-31G* harmonic vibrational frequency calculations. The stability was studied in terms of the barriers of isomerization and dissociation reactions on the potential energy surface (PES) of nitrogen cluster N10. The low barriers show that nitrogen clusters N10 studied in this paper are not stable enough to be used as high-energy density-materials (HEDMs).NRC publication: Ye