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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorFreitas, Wellington Damaceno de-
Autor(es): dc.creatorMazzoni, Mário Sérgio de Carvalho-
Autor(es): dc.creatorMatos, Mateus Josué de Souza-
Autor(es): dc.creatorGalvão, Breno Rodrigues Lamaghere-
Data de aceite: dc.date.accessioned2025-08-21T15:10:59Z-
Data de disponibilização: dc.date.available2025-08-21T15:10:59Z-
Data de envio: dc.date.issued2025-01-06-
Data de envio: dc.date.issued2025-01-06-
Data de envio: dc.date.issued2023-
Fonte completa do material: dc.identifierhttps://www.repositorio.ufop.br/handle/123456789/19382-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0009261424001994-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2024.141262-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1004702-
Descrição: dc.descriptionIn 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) cagelike 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.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectPolynitrogen-
Palavras-chave: dc.subjectEvolutionary algorithms-
Título: dc.titlePredicting molecular crystals of polynitrogen (N6 ) structures with cage-like geometries using ab initio evolutionary algorithm.-
Aparece nas coleções:Repositório Institucional - UFOP

Não existem arquivos associados a este item.