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

Oliveira Neto, Pedro Henrique de; Rodrigues, João Paulo Caminha Cascudo; Sousa, Leonardo E. de; Gargano, Ricardo; Cunha, Wiliam Ferreira da

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Oliveira Neto, Pedro Henrique de	-
dc.contributor.author	Rodrigues, João Paulo Caminha Cascudo	-
dc.contributor.author	Sousa, Leonardo E. de	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Cunha, Wiliam Ferreira da	-
dc.date.accessioned	2021-06-10T17:35:02Z	-
dc.date.available	2021-06-10T17:35:02Z	-
dc.date.issued	2019-02-14	-
dc.identifier.citation	OLIVEIRA 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.uri	https://repositorio.unb.br/handle/10482/41149	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Springer Nature	pt_BR
dc.rights	Acesso Aberto	pt_BR
dc.title	CO2 adsorption in nitrogen-doped single-layered graphene quantum dots : a spectroscopic investigation	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Pontos quânticos de grafeno	pt_BR
dc.subject.keyword	Adsorção de gás	pt_BR
dc.subject.keyword	Sensores	pt_BR
dc.subject.keyword	Nanoestruturas	pt_BR
dc.identifier.doi	https://doi.org/10.1007/s00894-019-3951-5	pt_BR
dc.relation.publisherversion	https://link.springer.com/article/10.1007/s00894-019-3951-5	pt_BR
dc.description.abstract1	In 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.orcid	https://orcid.org/0000-0002-4163-9025	pt_BR
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