Graphene healing mechanisms: A theoretical investigation
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , |
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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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 |
|
_version_ |
1808129299565248512 |