Predicting molecular crystals of polynitrogen (n6) structures with cage-like geometries using ab initio evolutionary algorithm

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dc.creatorWellington Damaceno de Freitas
dc.creatorMario Sergio de Carvalho Mazzoni
dc.creatorMatheus Josué de Souza Matos
dc.creatorBreno Rodrigues Lamaghere Galvão
dc.date.accessioned2025-07-10T19:21:49Z
dc.date.accessioned2025-09-08T23:51:40Z
dc.date.available2025-07-10T19:21:49Z
dc.date.issued2024
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2024.141262
dc.identifier.issn1873-4448
dc.identifier.urihttps://hdl.handle.net/1843/83486
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofChemical Physics Letters
dc.rightsAcesso Restrito
dc.subjectFísica computacional
dc.subjectTeoria do Funcional da Densidade
dc.subjectAlgoritmos evolutivos
dc.subject.otherPolynitrogen
dc.subject.otherDensity Functional Theory
dc.subject.otherEvolutionary algorithms
dc.titlePredicting molecular crystals of polynitrogen (n6) structures with cage-like geometries using ab initio evolutionary algorithm
dc.typeArtigo de periódico
local.citation.epage6
local.citation.spage1
local.citation.volume844
local.description.resumoIn 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.
local.identifier.orcidhttps://orcid.org/0000-0001-5897-6936
local.identifier.orcidhttps://orcid.org/0000-0002-0398-3992
local.identifier.orcidhttps://orcid.org/0000-0002-4184-2437
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0009261424001994?via%3Dihub

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