@article {DFREITAS2024141262,
	title = {Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm},
	journal = {Chemical Physics Letters},
	volume = {844},
	year = {2024},
	pages = {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.},
	keywords = {DFT, Evolutionary algorithms, Polynitrogen},
	issn = {0009-2614},
	doi = {https://doi.org/10.1016/j.cplett.2024.141262},
	url = {https://www.sciencedirect.com/science/article/pii/S0009261424001994},
	author = {W. D. Freitas and Mazzoni, M. S. C. and Matos, M. J. S. and B.R.L. Galv{\~a}o}
}
