Skip navigation
Use este identificador para citar ou linkar para este item: http://repositorio.unb.br/handle/10482/41149
Arquivos associados a este item:
Não existem arquivos associados a este item.
Registro completo de metadados
Campo DCValorIdioma
dc.contributor.authorOliveira Neto, Pedro Henrique de-
dc.contributor.authorRodrigues, João Paulo Caminha Cascudo-
dc.contributor.authorSousa, Leonardo E. de-
dc.contributor.authorGargano, Ricardo-
dc.contributor.authorCunha, Wiliam Ferreira da-
dc.date.accessioned2021-06-10T17:35:02Z-
dc.date.available2021-06-10T17:35:02Z-
dc.date.issued2019-02-14-
dc.identifier.citationOLIVEIRA NETO, Pedro H. de et al. CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation. Journal of Molecular Modeling, v. 25, art. n. 66, 2019. Trabalho apresentado no 7º Symposium on electronic structure and molecular dynamics, 2019. DOI: https://doi.org/10.1007/s00894-019-3951-5.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41149-
dc.language.isoInglêspt_BR
dc.publisherSpringer Naturept_BR
dc.rightsAcesso Abertopt_BR
dc.titleCO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigationpt_BR
dc.typeArtigopt_BR
dc.subject.keywordPontos quânticos de grafenopt_BR
dc.subject.keywordAdsorção de gáspt_BR
dc.subject.keywordSensorespt_BR
dc.subject.keywordNanoestruturaspt_BR
dc.identifier.doihttps://doi.org/10.1007/s00894-019-3951-5pt_BR
dc.relation.publisherversionhttps://link.springer.com/article/10.1007/s00894-019-3951-5pt_BR
dc.description.abstract1In this work, we investigate the adsorption process of CO2 in graphene quantum dots from the electronic structure and spectroscopic properties point of view. We discuss how a specific doping scheme could be employed to further enhance the adsorbing properties of the quantum dots. This is evaluated by considering the depth of the potential well, the spectroscopic constants, and the lifetime of the compound. Electronic structure calculations are carried out in the scope of the density functional theory (DFT), whereas discrete variable representation (DVR) and Dunham methodologies are employed to obtain spectroscopic constants and hence the lifetimes of the systems. Our results suggest that nitrogen-doped graphene quantum dots are promising structures as far as sensing applications of CO2 are concerned.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4163-9025pt_BR
Aparece nas coleções:Artigos publicados em periódicos e afins

Mostrar registro simples do item Visualizar estatísticas



Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.