期刊
NANOSCALE
卷 6, 期 1, 页码 140-144出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3nr04694j
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资金
- CREST fund from JST
- National Youth Fund [21203174]
- Jilin Province Youth Fund [20130522141JH]
- Kyoto University
- University of Newcastle
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 sigma-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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