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

Abstract

Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. 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 Pd step-edge (111) surfaces. Local density of state curves analysis showed significant carbon/palladium bond hybridization. When in corporating new C atoms, these were attracted by the adatoms simulating a hexagonal ring. The calculations using a surface model containing steps, terrace and clusters su ggested that the nucleation of atomic C is promoted.