title: Mechanisms for oxidative unzipping and cutting of graphene.
abstract: We identify mechanisms and surface precursors for the nucleation and growth of extended defects on oxidized graphene. Density functional theory calculations show that the formation of surface structures capable to initiate the unzipping and cracking of the oxidized C network is strongly influenced by the constraint of the graphitic lattice on the surface functional groups. Accounting for this effect on the preferential spatial patterning of O adsorbates allows us to revise and extend the current models of graphene oxidative unzipping and cutting. We find that these processes are rate limited by O diffusion and driven by the local strain induced by the O adspecies. Adsorbate mobility is ultimately recognized as a key factor to control and to prevent the C-network breakdown during thermal processing of oxidized graphene.
authors: CNR-IOM Democritos, Theory@Elettra group, Istituto Officina dei Materiali, s.s. 14 km 163,5 AREA Science Park, 34149 Trieste, Italy.
authors: Tao
authors: T
authors: Sun
authors: Stefano
authors: S
authors: Fabris
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D002244:Carbon; D006108:Graphite; D010100:Oxygen