Graphene healing mechanisms: A theoretical investigation

Detalhes bibliográficos
Autor(a) principal: Botari, Tiago
Data de Publicação: 2016
Outros Autores: Paupitz, Ricardo [UNESP], Alves Da Silva Autreto, Pedro, Galvao, Douglas S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.carbon.2015.11.070
http://hdl.handle.net/11449/168434
Resumo: Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried out fully atomistic reactive molecular dynamics simulations in order to address these mechanisms under different experimental conditions. Our results show that, if a carbon atom source is present, high temperatures can provide enough energy for the carbon atoms to overcome the potential energy barrier and to produce perfect reconstruction of the graphene hexagonal structure. At room temperature, this perfect healing is only possible if the heat effects of the electron beam from STEM experiment are explicitly taken into account. The reconstruction process of a perfect or near perfect graphene structure involves the formation of linear carbon chains, as well as rings containing 5, 6, 7 and 8 atoms with planar (Stone-Wales like) and non-planar (lump like) structures. These results shed light on the healing mechanism of graphene when subjected to different experimental conditions. Additionally, the methodology presented here can be useful for investigating the tailoring and manipulations of other nano-structures.
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spelling Graphene healing mechanisms: A theoretical investigationReactive potentialScanning electron microscopySelf-healingVacanciesLarge holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried out fully atomistic reactive molecular dynamics simulations in order to address these mechanisms under different experimental conditions. Our results show that, if a carbon atom source is present, high temperatures can provide enough energy for the carbon atoms to overcome the potential energy barrier and to produce perfect reconstruction of the graphene hexagonal structure. At room temperature, this perfect healing is only possible if the heat effects of the electron beam from STEM experiment are explicitly taken into account. The reconstruction process of a perfect or near perfect graphene structure involves the formation of linear carbon chains, as well as rings containing 5, 6, 7 and 8 atoms with planar (Stone-Wales like) and non-planar (lump like) structures. These results shed light on the healing mechanism of graphene when subjected to different experimental conditions. Additionally, the methodology presented here can be useful for investigating the tailoring and manipulations of other nano-structures.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Applied Physics Department State University of Campinas (UNICAMP)Physics Department Univ. Estadual Paulista (UNESP)Physics Department Univ. Estadual Paulista (UNESP)FAPESP: 2014/15521-9Universidade Estadual de Campinas (UNICAMP)Universidade Estadual Paulista (Unesp)Botari, TiagoPaupitz, Ricardo [UNESP]Alves Da Silva Autreto, PedroGalvao, Douglas S.2018-12-11T16:41:15Z2018-12-11T16:41:15Z2016-04-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article302-309application/pdfhttp://dx.doi.org/10.1016/j.carbon.2015.11.070Carbon, v. 99, p. 302-309.0008-6223http://hdl.handle.net/11449/16843410.1016/j.carbon.2015.11.0702-s2.0-849593585062-s2.0-84959358506.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengCarbon2,226info:eu-repo/semantics/openAccess2023-12-25T06:18:51Zoai:repositorio.unesp.br:11449/168434Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:14:10.350379Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Graphene healing mechanisms: A theoretical investigation
title Graphene healing mechanisms: A theoretical investigation
spellingShingle Graphene healing mechanisms: A theoretical investigation
Botari, Tiago
Reactive potential
Scanning electron microscopy
Self-healing
Vacancies
title_short Graphene healing mechanisms: A theoretical investigation
title_full Graphene healing mechanisms: A theoretical investigation
title_fullStr Graphene healing mechanisms: A theoretical investigation
title_full_unstemmed Graphene healing mechanisms: A theoretical investigation
title_sort Graphene healing mechanisms: A theoretical investigation
author Botari, Tiago
author_facet Botari, Tiago
Paupitz, Ricardo [UNESP]
Alves Da Silva Autreto, Pedro
Galvao, Douglas S.
author_role author
author2 Paupitz, Ricardo [UNESP]
Alves Da Silva Autreto, Pedro
Galvao, Douglas S.
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade Estadual de Campinas (UNICAMP)
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Botari, Tiago
Paupitz, Ricardo [UNESP]
Alves Da Silva Autreto, Pedro
Galvao, Douglas S.
dc.subject.por.fl_str_mv Reactive potential
Scanning electron microscopy
Self-healing
Vacancies
topic Reactive potential
Scanning electron microscopy
Self-healing
Vacancies
description Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried out fully atomistic reactive molecular dynamics simulations in order to address these mechanisms under different experimental conditions. Our results show that, if a carbon atom source is present, high temperatures can provide enough energy for the carbon atoms to overcome the potential energy barrier and to produce perfect reconstruction of the graphene hexagonal structure. At room temperature, this perfect healing is only possible if the heat effects of the electron beam from STEM experiment are explicitly taken into account. The reconstruction process of a perfect or near perfect graphene structure involves the formation of linear carbon chains, as well as rings containing 5, 6, 7 and 8 atoms with planar (Stone-Wales like) and non-planar (lump like) structures. These results shed light on the healing mechanism of graphene when subjected to different experimental conditions. Additionally, the methodology presented here can be useful for investigating the tailoring and manipulations of other nano-structures.
publishDate 2016
dc.date.none.fl_str_mv 2016-04-01
2018-12-11T16:41:15Z
2018-12-11T16:41:15Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1016/j.carbon.2015.11.070
Carbon, v. 99, p. 302-309.
0008-6223
http://hdl.handle.net/11449/168434
10.1016/j.carbon.2015.11.070
2-s2.0-84959358506
2-s2.0-84959358506.pdf
url http://dx.doi.org/10.1016/j.carbon.2015.11.070
http://hdl.handle.net/11449/168434
identifier_str_mv Carbon, v. 99, p. 302-309.
0008-6223
10.1016/j.carbon.2015.11.070
2-s2.0-84959358506
2-s2.0-84959358506.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Carbon
2,226
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 302-309
application/pdf
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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