CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorOliveira Neto, Pedro Henrique de-
Autor(es): dc.creatorRodrigues, João Paulo Caminha Cascudo-
Autor(es): dc.creatorSousa, Leonardo E. de-
Autor(es): dc.creatorGargano, Ricardo-
Autor(es): dc.creatorCunha, Wiliam Ferreira da-
Data de aceite: dc.date.accessioned2021-10-14T18:06:01Z-
Data de disponibilização: dc.date.available2021-10-14T18:06:01Z-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2019-02-14-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41149-
Fonte completa do material: dc.identifierhttps://doi.org/10.1007/s00894-019-3951-5-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-4163-9025-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/623509-
Descrição: dc.descriptionIn 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.-
Publicador: dc.publisherSpringer Nature-
Relação: dc.relationhttps://link.springer.com/article/10.1007/s00894-019-3951-5-
Direitos: dc.rightsAcesso Aberto-
Palavras-chave: dc.subjectPontos quânticos de grafeno-
Palavras-chave: dc.subjectAdsorção de gás-
Palavras-chave: dc.subjectSensores-
Palavras-chave: dc.subjectNanoestruturas-
Título: dc.titleCO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation-
Tipo de arquivo: dc.typelivro digital-
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