title: Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.
abstract: Quantum chemical molecular dynamics simulations of graphene nucleation on the Ni(111) surface show that graphene creates its own step-edge as it forms. This "step-edge self-assembly" is driven by the formation of thermodynamically favorable Ni-C σ-bonds at the graphene edge. This dynamic aspect of the Ni(111) catalyst is in contrast to the commonly accepted view that graphene nucleates on a pre-existing, static catalyst step-edge. Simulations also show that, simply by manipulating the subsurface carbon density, preferential formation of single-layer graphene instead of multi-layer graphene can be achieved on nickel catalysts.
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Alister J
authors.initials: AJ
authors.lastname: Page
authors.forename: Hai-Bei
authors.initials: HB
authors.lastname: Li
authors.forename: Hu-Jun
authors.initials: HJ
authors.lastname: Qian
authors.forename: Meng-Gai
authors.initials: MG
authors.lastname: Jiao
authors.forename: Zhi-Jian
authors.initials: ZJ
authors.lastname: Wu
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma
authors.forename: Stephan
authors.initials: S
authors.lastname: Irle
mesh_terms: D002384:Catalysis; D003460:Crystallization; D006108:Graphite / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry; D009532:Nickel / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D006108:Graphite; D009532:Nickel