Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/108730
Type: Artigo de evento
Title: A Fully Atomistic Reactive Molecular Dynamics Study On The Formation Of Graphane From Graphene Hydrogenated Membranes
Author: Autreto P.A.S.
Flores M.Z.
Legoas S.B.
Santos R.P.B.
Galvao D.S.
Abstract: Recently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of the formation of graphane from hydrogenation of graphene membranes under cold plasma exposure. In graphane, the carbon-carbon bonds are in sp 3 configuration, as opposed to the sp 2 hybridization of graphene, and the C-H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated, using reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that a significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations. This might explain the significant broad distribution of values of lattice parameter experimentally observed. For comparison purposes we have also analyzed fluorinated graphane-like structures. Our results show that similarly to H, F atoms also create significant uncorrelated frustrated domains on graphene membranes. © 2011 Materials Research Society.
Editor: 
Rights: fechado
Identifier DOI: 10.1557/opl.2011.641
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053244727&partnerID=40&md5=a989603330513a25527eff179d0e0358
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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