First principles molecular dynamics simulation of graphene growth on Nickel (111) surface

The mechanism of the graphene growth on the nickel (111) surface is studied using first principles molecular dynamics (MD) simulation. To investigate the effects of growth temperature and concentration of carbon atoms on the nickel (111) surface, the systems consisting 50%, 66.7%, and 100% of carbon concentration are annealed from 800 K, 1000 K, 1200 K, and 1500 K until room temperature. It is found from the MD simulation that the optimum temperature for the graphene growth is approximately 1000 K, although the graphene can also be grown at lower temperatures (∼800 K) in a high concentration of carbon atoms which is in good agreement with the experiment. (paper)