QM/MD studies on graphene growth from small islands on the Ni(111) surface

Nanoscale
Menggai JiaoKeiji Morokuma

Abstract

Quantum chemical molecular dynamics simulations of graphene growth from small island precursors in different carbon nucleation densities on the Ni(111) surface at high temperatures have been conducted. The results indicate that small islands are not static, i.e. lateral diffusion and vertical fluctuation are frequently observed. In the case of low carbon nucleation density, carbon atoms or small carbon patches diffuse and attach to the edge of the nuclei to expand the size of the growing carbon network. The growth of graphene precursors is accompanied by the corresponding changes in the bonding of nickel atoms with the precipitation of subsurface carbon atoms. This is because the carbon-carbon interaction is stronger than the nickel-carbon interaction. In the case of high carbon nucleation densities, the dominant ripening mechanism depends on different growth stages. In the initial stage, the coalescence of carbon islands takes place via the Smoluchowski ripening mechanism. In the later stage the Smoluchowski ripening process is damped owing to the higher diffusion barrier of larger clusters and the restriction of movement by self-assembled nickel step edges. The cross-linking mechanism eventually takes over by the coalescence ...Continue Reading

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Citations

Mar 30, 2016·Journal of the American Chemical Society·Junfeng GaoYong-Wei Zhang
Aug 30, 2017·Physical Chemistry Chemical Physics : PCCP·Ben McLeanAlister J Page
Apr 18, 2019·Physical Chemistry Chemical Physics : PCCP·Xiaowei LiKwang-Ryeol Lee
Dec 3, 2017·The Journal of Chemical Physics·King C LaiDa-Jiang Liu

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