title: Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.
abstract: Graphene nucleation from crystalline Ni3C has been investigated using quantum chemical molecular dynamics (QM/MD) simulations based on the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. It was observed that the lattice of Ni3C was quickly relaxed upon thermal annealing at high temperature, resulting in an amorphous Ni3C catalyst structure. With the aid of the mobile nickel atoms, inner layer carbon atoms precipitated rapidly out of the surface and then formed polyyne chains and Y-junctions. The frequent sinusoidal-like vibration of the branched carbon configurations led to the formation of nascent graphene precursors. In light of the rapid decomposition of the crystalline Ni3C, it is proposed that the crystalline Ni3C is unlikely to be a reaction intermediate in the CVD-growth of graphene at high temperatures. However, results present here indicate that Ni3C films can be employed as precursors in the synthesis of graphene with exciting possibility.
authors.affiliation: 1] State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China [2] University of Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
authors.forename: Menggai
authors.initials: M
authors.lastname: Jiao
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Kai
authors.initials: K
authors.lastname: Li
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Wei
authors.initials: W
authors.lastname: Guan
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Zhijian
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Discipline of Chemistry, School of Environmental and Life Sciences, The University of Newcastle, Callaghan 2308, Australia.
authors.forename: Alister
authors.initials: A
authors.lastname: Page
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan.
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma