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dc.contributor.authorLima, Kleuton A. Lopes-
dc.contributor.authorPereira Júnior, Marcelo Lopes-
dc.contributor.authorMonteiro, Fábio F.-
dc.contributor.authorRoncaratti, Luiz F.-
dc.contributor.authorRibeiro Júnior, Luiz Antônio-
dc.date.accessioned2021-06-07T18:33:41Z-
dc.date.available2021-06-07T18:33:41Z-
dc.date.issued2021-
dc.identifier.citationLIMA, Kleuton A. Lopes et al. O2 adsorption on defective Penta-Graphene lattices: a DFT study. Chemical Physics Letters, v. 763, 138229, 2021. DOI: https://doi.org/10.1016/j.cplett.2020.138229.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41105-
dc.language.isoInglêspt_BR
dc.publisherElsevier B.V.pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleO2 adsorption on defective Penta-Graphene lattices : a DFT studypt_BR
dc.typeArtigopt_BR
dc.subject.keywordAdsorção de oxigêniopt_BR
dc.subject.keywordGrafenopt_BR
dc.subject.keywordSensorespt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2020.138229pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0009261420311271pt_BR
dc.description.abstract1Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an oxygen molecule were theoretically studied by employing density functional theory calculations. Results show that PG lattices with a -like single-atom vacancy presented higher adsorption energy than the -like one. Remarkably, PG lattices with a -like defect presented a clear degree of selectivity for the molecule orientation by changing their bandgap configurations. Importantly, the adsorption energies were obtained using the improved Lennard-Jones (ILJ) potential.pt_BR
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