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A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes

Published online by Cambridge University Press:  23 March 2011

Pedro A. S. Autreto
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
Marcelo Z. Flores
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
Sergio B. Legoas
Affiliation:
Departamento de Física, CCT, Universidade Federal de Roraima, 69304-000, Boa Vista - RR, Brazil.
Ricardo P. B. Santos
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil Departamento de Engenharia Agrícola, Universidade Estadual de Maringá, 82020-900, Maringá - PR, Brazil.
Douglas S. Galvao
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
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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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2011

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References

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A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes
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