Growth of carbon structured over Pd, Pt and Ni: A comparative DFT study

To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that represent the complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is well formed, in which case the GGA neglects van der Waals dispersive forces. We investigate the electronic properties by studying the band structure and the density of states.

► We found that the graphene layer tends to grow parallel to Pd and Ni surfaces. ► We modeled a graphene monolayer (G) adsorbed over the three metals surfaces with a small mismatch. ► By using DOS and band structure analysis we can appreciate a clear metallic behavior for the three systems.