Edge-reconstructed, few-layered graphene nanoribbons: stability and electronic properties

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dc.creatorJuliana Aparecida Gonçalves
dc.creatorRegiane do Nascimento
dc.creatorMatheus Josué de Souza Matos
dc.creatorAlan Barros de Oliveira
dc.creatorHelio Chacham
dc.creatorRonaldo Junio Campos Batista
dc.date.accessioned2024-02-19T15:40:21Z
dc.date.accessioned2025-09-09T01:31:22Z
dc.date.available2024-02-19T15:40:21Z
dc.date.issued2017
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1021/acs.jpcc.7b00532
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/1843/64204
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Journal of Physical Chemistry C
dc.rightsAcesso Restrito
dc.subjectCarbono
dc.subjectEstrutura química
dc.subjectEnergia
dc.subject.otherCarbon
dc.subject.otherChemical structure
dc.subject.otherEnergy
dc.subject.otherTwo dimensional materials
dc.titleEdge-reconstructed, few-layered graphene nanoribbons: stability and electronic properties
dc.typeArtigo de periódico
local.citation.epage5840
local.citation.issue10
local.citation.spage5836
local.citation.volume121
local.description.resumoWe report a first-principles study of edge-reconstructed, few-layered graphene nanoribbons. We find that the nanoribbon stability increases linearly with increasing width and decreases linearly with increasing number of layers (from three to six layers). Specifically, we find that a three-layer 1.3 nm wide ribbon is energetically more stable than the C60 fullerene, and that a 1.8 nm wide ribbon is more stable than a (10,0) carbon nanotube. The morphologies of the reconstructed edges are characterized by the presence of five-, six-, and sevenfold rings, with sp3 and sp2 bonds at the reconstructed edges. The electronic structure of the few-layered nanoribbons with reconstructed edges can be metallic or semiconducting, with band gaps oscillating between 0 and 0.28 eV as a function of ribbon width.
local.identifier.orcidhttps://orcid.org/0000-0002-1133-7114
local.identifier.orcidhttps://orcid.org/0000-0002-0398-3992
local.identifier.orcidhttps://orcid.org/0000-0002-6803-2223
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.identifier.orcidhttps://orcid.org/0000-0002-7471-4968
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.acs.org/doi/10.1021/acs.jpcc.7b00532

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