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Issue 1, 2014
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Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

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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.

Graphical abstract: Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

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Publication details

The article was received on 03 Sep 2013, accepted on 13 Oct 2013 and first published on 16 Oct 2013


Article type: Communication
DOI: 10.1039/C3NR04694J
Citation: Nanoscale, 2014,6, 140-144
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    Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

    Y. Wang, A. J. Page, H. Li, H. Qian, M. Jiao, Z. Wu, K. Morokuma and S. Irle, Nanoscale, 2014, 6, 140
    DOI: 10.1039/C3NR04694J

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