Investigating the preservation of π–conjugation in covalently functionalized carbon nanotubes through first principles simulations

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorOliveira, Igor Saulo Santos de-
Autor(es): dc.creatorKagimura, Ricardo-
Autor(es): dc.creatorVenezuela, Pedro Paulo de Mello-
Autor(es): dc.creatorMiwa, Roberto Hiroki-
Data de aceite: dc.date.accessioned2026-02-09T11:57:13Z-
Data de disponibilização: dc.date.available2026-02-09T11:57:13Z-
Data de envio: dc.date.issued2020-04-24-
Data de envio: dc.date.issued2020-04-24-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/40348-
Fonte completa do material: dc.identifierhttps://aip.scitation.org/doi/10.1063/1.5093322-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1151111-
Descrição: dc.descriptionWe performed a theoretical investigation of single-walled carbon nanotubes (CNTs) functionalized with triazine molecules. Upon adsorption, the influence of the molecule orientation on the CNTs’ electronic properties is examined by combining first-principles density functional theory calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) at the C K-edge. Our calculations show that the electronic properties of functionalized CNTs can preserve the same features of pristine CNTs, for both semiconductor and metallic CNTs, depending on the orientation of the covalently bonded molecule. For that configuration, we observe a breakage of the CNT C–C bond at the molecule adsorption site. Moreover, the XANES spectra reveal that sp2 bonding hybridization is preserved along the CNT network. On the other hand, the electronic properties of pristine CNTs are no longer preserved for adsorbed molecule orientations resulting in intact C–C bond at the adsorption site. In this case, the XANES spectra indicate that the molecule-CNT interactions result in sp3 hybridization. Our findings help to elucidate whether π-conjugation is preserved in functionalized CNTs, demonstrating that calculations of XANES spectra are a powerful tool to resolve such systems.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Institute of Physics (AIP)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Chemical Physics-
Palavras-chave: dc.subjectCarbon nanotubes-
Palavras-chave: dc.subjectMolecule-
Palavras-chave: dc.subjectX-ray absorption near-edge structure-
Palavras-chave: dc.subjectNanotubos de carbono-
Palavras-chave: dc.subjectMoléculas-
Título: dc.titleInvestigating the preservation of π–conjugation in covalently functionalized carbon nanotubes through first principles simulations-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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