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

Title: Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations
Creator: Wang, Ying; Page, Alister J.; Li, Hai-Bei; Qian, Hu-Jun; Jiao, Meng-gai; Wu, Zhi-Jian; Morokuma, Keiji; Irle, Stephan
Relation: Nanoscale Vol. 6, Issue 1, p. 140-144
Publisher Link: http://dx.doi.org/10.1039/c3nr04694j
Publisher: Royal Society of Chemistry
Resource Type: journal article
Date: 2014
Description: 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.
Subject: graphene nucleation; quantam chemical molecular dynamics; step-edge; step-edge self-assembly
Identifier: http://hdl.handle.net/1959.13/1307191
Identifier: uon:21358
Identifier: ISSN:2040-3364
Language: eng
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