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A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium

Mat�?�?�?�?�?�?�?­as A.O.Quiroga*, Gabriela F.Cabeza, Miguel D.S�?�?�?�?�?�?�?¡nchez

Density functional theory studies were performed to understand the early stage of graphene like structures nucleation and growth on Pd. The adsorption of C atoms on four Pd(111) surface models was examined. We found adsorption energies ranging from -479 kJmol-1, for a top site on a Pd(111) surface, to -804 kJmol-1, for a hollow-hcp site for Pdstep-edge(111) surfaces. Local density of state curves analysis showed significant carbon/ palladiumbond hybridization.When incorporating newC atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters suggested that the nucleation of atomic C is promoted.