title: Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions.
abstract: We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined deposition-segregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
authors.affiliation: Department of Chemistry, University of Antwerp, Research group PLASMANT, Universiteitsplein 1, 2610 Antwerp, Belgium. erik.neyts@ua.ac.be
authors.forename: Erik C
authors.initials: EC
authors.lastname: Neyts
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Annemie
authors.initials: A
authors.lastname: Bogaerts
mesh_terms: D006108:Graphite / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D037742:Nanotubes, Carbon; D009532:Nickel / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature
chemical_list: D037742:Nanotubes, Carbon; D006108:Graphite; D009532:Nickel