Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface

Grasping the fundamentals of graphene growth is vital for graphene synthesis. By employing classical molecular dynamics with the ReaxFF potential, we have investigated the evolution of carbon structures and the growth kinetics of graphene on Ni(111) surface at different temperatures. Our results showed that low C concentration leads to the dissolution of C atoms into Ni only, whereas high C concentration leads to the formation of graphene island. By efficient defect annealing at the optimal temperature of ∼1000 K, the quality of graphene island can be significantly improved. Furthermore, a graphene island can grow larger by capturing the deposited C atoms and form more hexagons on the edge with its self-healing capability during the growth. These underlying observations and understandings are instructive for the control of the CVD growth of graphene.