<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">W. D. Freitas</style></author><author><style face="normal" font="default" size="100%">Mazzoni, M. S. C.</style></author><author><style face="normal" font="default" size="100%">Matos, M. J. S.</style></author><author><style face="normal" font="default" size="100%">B.R.L. Galvão</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics Letters</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Evolutionary algorithms</style></keyword><keyword><style  face="normal" font="default" size="100%">Polynitrogen</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://www.sciencedirect.com/science/article/pii/S0009261424001994</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">844</style></volume><pages><style face="normal" font="default" size="100%">141262</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">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.</style></abstract></record></records></xml>