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

M. A. QUIROGA; G. F. CABEZA; M. D. SÁNCHEZ

Physical Chemistry : An Indian Journal

Trade Science Inc

Lugar: Rajkot; Año: 2011 vol. 6 p. 1 - 12

0974-7524

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/palladium bond hybridization. When incorporating new C 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.