The study of ideal/defected graphene nanosheet roughness after atomic deposition process: Molecular dynamics simulation

In this work, a molecular dynamics (MD) approach was performed to study the surface roughness of ideal/defected graphene nanosheets after carbon atom deposition at various temperatures and pressures. In our calculations, the atomic interactions of nanostructures are based on TERSOFF and Lennard-Jones potential functions. The results show that the temperature of the simulated structure is an important parameter in the atomic deposition process, and initial temperature enlarges and intensifies the atomic deposition ratio. Numerically, by temperature increasing to 15 K, the surface roughness amplitude increases to 0.98 Å/0.83 Å after atomic deposition in ideal/defected structure. The roughness power in MD simulations converges to 0.64/0.55 in ideal/defected samples at maximum temperature. Furthermore, the pressure effects on the dynamical behavior of simulated samples were reported in our study. We conclude that, by increasing initial pressure from 0 to 2 bar, the surface roughness amplitude in ideal/defected atomic arrangements increases to 1.01 Å/0.84 Å after the deposition process, and the roughness power of simulated structures reaches a larger value. Numerically, by initial pressure setting at 2 bar, the roughness power value converged to 0.72/0.56 in ideal/defected graphene. Reported numeric results in various temperatures and pressures predicted the initial condition can be manipulated in the atomic deposition process in ideal/defected graphene nanostructures.