Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm

Citation:

W. D. Freitas, M. S. C. Mazzoni, M. J. S. Matos, and B.R.L. Galvão. 2024. “Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm.” Chemical Physics Letters, 844, Pp. 141262.

Abstract:

In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6) cage-like molecules. We found stable molecular crystals and a rich phenomenology associated with their behavior under pressure, including atomic rebonding and semiconductor-metal transitions. This investigation resides in the context of high-energy-density materials, since molecular species containing only nitrogen atoms tend to dissociate into N2 molecules, releasing large amounts of energy.