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

Ying Wang, Alister J. Page, Hai-Bei Li, Hu-Jun Qian, Meng-gai Jiao, Zhi-Jian Wu, Keiji Morokuma* and Stephan Irle*
Nanoscale, 2014, 6, 140-144
DOI: 10.1039/C3NR04694J
Received 03 Sep 2013, Accepted 13 Oct 2013
First published online 16 Oct 2013


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.

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