Graphene to Fluorographene: A Reactive Molecular Dynamics Study
ResumoWe have investigated, using fully reactive molecular dynamics methodology, the structural and dynamical aspects of the fluorination of graphene membranes leading to fluographene formation. The strong and fast chemical reactivity processes involving fluorine produce distinct aspects of the observed in the case of the hydrogenation of graphene (the so called graphane formation). Fluorination tends to produce significant defective areas on the graphene membrane with alteration on the typical carbon-carbon distances, sometimes with the presence of large holes due to carbon losses. This may explain the broad distribution of values of lattice parameter experimentally observed.
AUTRETO, P A S et al. Graphene to Fluorographene: A Reactive Molecular Dynamics Study. Physicæ Proceedings, [S.l.], p. 3, mar. 2012. ISSN 2236-7535. Disponível em: <http://physicae.ifi.unicamp.br/index.php/phyproceedings/article/view/physicae.proceedings.XIYRM.11>. Acesso em: 26 june 2017. doi: https://doi.org/10.5196/physicae.proceedings.XIYRM.11.