Computational study on pure N8 as high energy density materials

摘要

Six novel N8 structures are devised and fully optimized by high-precision quantum chemical calculations. Their thermal stabilities are analyzed in terms of molecular electronic structures, the Wiberg bond index, frontier orbital energies, heat of formation and molecular electrostatic potential. The results show that the fused aromatic ring structure is more stable than cage structure. Compared to RDX and HMX explosives, six N8 isomers are better to be good potential high energy density materials.