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

Abstract

In this work, molecular dynamics (MD) approach was performed to study the surface roughness of ideal/defected graphene nanosheet after carbon atoms 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 simulated structure is an important parameter in atomic deposition process and initial temperature enlarges, intensifies atomic deposition ratio. Numerically, by temperature increasing to 15 K, the surface roughness amplitude increase 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 sample at maximum temperature. Furthermore, the pressure effects on 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 arrangement increases to 1.01 Å/0.84 Å after deposition process and the roughness power of simulated structures reaches to 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 temperature and pressures predicted the initial condition can be manipulated the atomic deposition process in ideal/defected graphene nanostructures.