Graphene healing mechanisms: A theoretical investigation
dc.contributor.author | Botari, Tiago | |
dc.contributor.author | Paupitz, Ricardo [UNESP] | |
dc.contributor.author | Alves Da Silva Autreto, Pedro | |
dc.contributor.author | Galvao, Douglas S. | |
dc.contributor.institution | Universidade Estadual de Campinas (UNICAMP) | |
dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
dc.date.accessioned | 2018-12-11T16:41:15Z | |
dc.date.available | 2018-12-11T16:41:15Z | |
dc.date.issued | 2016-04-01 | |
dc.description.abstract | 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. | en |
dc.description.affiliation | Applied Physics Department State University of Campinas (UNICAMP) | |
dc.description.affiliation | Physics Department Univ. Estadual Paulista (UNESP) | |
dc.description.affiliationUnesp | Physics Department Univ. Estadual Paulista (UNESP) | |
dc.description.sponsorship | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
dc.description.sponsorship | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description.sponsorshipId | FAPESP: 2014/15521-9 | |
dc.format.extent | 302-309 | |
dc.identifier | http://dx.doi.org/10.1016/j.carbon.2015.11.070 | |
dc.identifier.citation | Carbon, v. 99, p. 302-309. | |
dc.identifier.doi | 10.1016/j.carbon.2015.11.070 | |
dc.identifier.file | 2-s2.0-84959358506.pdf | |
dc.identifier.issn | 0008-6223 | |
dc.identifier.scopus | 2-s2.0-84959358506 | |
dc.identifier.uri | http://hdl.handle.net/11449/168434 | |
dc.language.iso | eng | |
dc.relation.ispartof | Carbon | |
dc.relation.ispartofsjr | 2,226 | |
dc.rights.accessRights | Acesso aberto | |
dc.source | Scopus | |
dc.subject | Reactive potential | |
dc.subject | Scanning electron microscopy | |
dc.subject | Self-healing | |
dc.subject | Vacancies | |
dc.title | Graphene healing mechanisms: A theoretical investigation | en |
dc.type | Artigo |
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