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Carbon atom reactions in the initial stage of CVD graphene growth on copper: A first principles study

Carbon atom dimerization on copper surfaces, the initial process of carbon atom nucleation in Cu-CVD graphene growth, has been studied with first principles molecular dynamics (MD) simulations. The calculated results suggest that the copper surface almost melts at the typical CVD temperature ∼1000 °C, and the surface roughening affects the carbon–metal interactions and the energetics of this reaction. Cu(111) and Cu(001) surfaces show different surface roughening behaviors, resulting in different energetics for the reactions on these surfaces.