| AVS 58th Annual International Symposium and Exhibition | |
| Graphene and Related Materials Focus Topic | Thursday Sessions |
| Session GR+NS+PS+SS-ThM |
| Session: | Graphene: Surface Chemistry, Functionalization, Plasma Processing and Sensor Applications |
| Presenter: | Tao Liang, University of Florida |
| Authors: | T. Liang, University of Florida B. Devine, University of Florida S.R. Philllpot, University of Florida S.B. Sinnott, University of Florida |
| Correspondent: | Click to Email |
Graphene, the single-layered graphite, has attracted tremendous attention owing to its fascinating physical properties. One of the main obstacles in this field is to find an efficient and consistent approach to produce graphene sheets in large quantities. In addition to the mechanical exfoliation method, many chemical approaches have been developed to synthesize graphene on a large scale. The key intermediate product in these chemical approaches is the graphene oxide sheets, which are often heavily oxygenated with hydroxyl or epoxide functional groups on the surface and carbonyl or carboxyl groups at the edge. However the energetic and kinetics associated with graphene oxide sheets have not been elucidated in detail due to the inherent chemical complexity of the system. Here, a new dynamic charge empirical potential is presented that is used in classical molecular dynamics simulations to elucidate the dynamics of graphene oxidation and the resulting influence on their mechanical and structural properties. In addition, the oxygenating and hydrogenating processes of defective graphene sheets at room temperature in addition to elevated temperatures are presented. The findings are compared to the results of first principles density functional theory findings and to experimental data.