Relaxation Properties of Single Layer Graphene on SiO2 Substrate.

Abstract

The relaxation properties of single layer graphene sheet on the SiO2 substrate are investigated through molecular dynamics simulation technique in this article. The graphene sheet models with different aspect ratios on SiO2 substrate are established and sufficiently relaxed at different thermodynamic temperatures. Subsequently, the morphology, equilibrium position and undulation of graphene on SiO2 substrate are discussed. It is observed that after sufficient relaxation processes, all the graphene sheets are adsorbed on SiO2 substrates and have some certain degree of undulations both on the edge and in the inner surface rather than perfect planar structures. Further observation from the simulation results shows that with different initial distances between the graphene sheet and SiO2 substrate, the graphene sheet would eventually stabilize to an identical equilibrium level at the same temperature. In addition, the final average distance between the graphene sheet and the substrate is a constant of 3.44 A at 0.01 K, in close proximity to the value of parameter r in Lennard-Jones potential function, and the higher the temperature is, the larger the final distance becomes. The results also indicate that for the same size of the graphene sheet, the increasing of temperature significantly aggravates the undulation of graphene sheet. With the increase of aspect ratios, the undulation of the graphene sheet is also aggravated, even the graphene sheet would crimp to a certain extent.