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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Graphene healing mechanisms: A theoretical investigation

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Botari, Tiago [1] ; Paupitz, Ricardo [2] ; da Silva Autreto, Pedro Alves [1] ; Galvao, Douglas S. [1]
Total Authors: 4
[1] State Univ Campinas UNICAMP, Dept Appl Phys, BR-13083859 Campinas, SP - Brazil
[2] Univ Estadual Paulista UNESP, Dept Phys, BR-13506900 Rio Claro, SP - Brazil
Total Affiliations: 2
Document type: Journal article
Source: Carbon; v. 99, p. 302-309, APR 2016.
Web of Science Citations: 12

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. (C) 2015 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 14/15521-9 - Structural and electronic properties of molecular and bi-dimensional systems
Grantee:Ricardo Paupitz Barbosa dos Santos
Support Opportunities: Regular Research Grants