Computational prediction of a stable all-nitrogen molecular crystal N10

Abstract

Polymeric nitrogen is a leading candidate for next-generation high-energy-density materials, with molecular polymeric nitrogen systems often demonstrating superior stability. In this study, we theoretically predicted an all-nitrogen molecular crystal composed of N10 molecules, which was conceptualized as a covalent linkage between a cyclic N5 unit and a chain-like N5 unit, forming a distinctive meteor-hammer-shaped conformation. The molecular crystal exhibited kinetic stability and metastable characteristics under ambient pressure, coupled with exceptional thermal stability. Notably, the structure achieved an energy density of 5.98 kJ/g, surpassing conventional explosives such as TNT and HMX. Its detonation pressure reached 76.70 GPa, while its detonation velocity attained 13.07 km/s. These remarkable properties position the N10 molecular crystal as an ideal high-energy-density material with promising applications in demolition, aerospace, and related fields.