Predicting molecular crystals of polynitrogen (n6) structures with cage-like geometries using ab initio evolutionary algorithm
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Universidade Federal de Minas Gerais
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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.
Abstract
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Física computacional, Teoria do Funcional da Densidade, Algoritmos evolutivos
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Polynitrogen, Density Functional Theory, Evolutionary algorithms
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https://www.sciencedirect.com/science/article/pii/S0009261424001994?via%3Dihub