Adsorption, Bond Formation and Graphitization of Carbon Atoms on Ni(111) Surface

Abstract

Adsorption, bond formation and graphitization of carbon atoms on Ni(111) surface are investigated using full-potential linear muffin-tin orbital method with Ni(111) surface modeled by a bilayer slab. The present calculations show that the adsorption of a single carbon atom onto the Ni surface occurs on fcc and hcp hollow sites and on the on-top site with strong C-Ni bonds. When another carbon atom approaches the adatom, they form stronger C-C bonds to form single-layer graphene. At the same time, C-Ni bonds are weakened and the graphene tends to float on the surface. The stationary properties of the floating graphene are also examined.