First-principles study of carbon atoms adsorbed on MgO(100) related to graphene growth

► We perform first-principles calculations to understand the initial growth of graphene. ► We investigate adsorption behaviors of carbon atoms on the MgO(100) surface. ► The C-O binding is analyzed in terms of the projected density of states. ► Carbon atoms form chain-like or graphene-like structures on MgO(100). ► Both C-O and C-C interactions may explain the graphene growth observed in experiment.