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• W2065352204 abstract "► Analysis and derivation of a many-body force-field for the C–Ni(1 1 1) interaction from first-principles simulations. ► Carbon chains are kinetically favored over branched configurations. ► Carbon chains undergo very rapid diffusion on Ni(1 1 1). ► The diffusion of carbon chains does not necessarily lead to cross-linking. A Morse potential is designed to depict the interaction of carbon clusters with the perfect Ni(1 1 1) surface. This potential is fitted to a dataset obtained via DFT calculations and accounts for the carbon–carbon coordination dependence of the C–Ni interaction. The dynamics of carbon clusters on a rigid Ni(1 1 1) lattice is then studied in the presence of a homogeneous carbon source, simulating recent experiments on low-temperature clustering of carbon species by diffusion on an infinite and perfect Ni(1 1 1) surface. Carbon chains are predicted to grow with only limited cross-linking. It is suggested that an additional mechanism might be needed to convert carbon chains into a graphene sheet." @default.
• W2065352204 created "2016-06-24" @default.
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• W2065352204 date "2012-10-01" @default.
• W2065352204 modified "2023-09-25" @default.
• W2065352204 title "Growth of carbon clusters on a Ni(111) surface" @default.
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• W2065352204 doi "https://doi.org/10.1016/j.commatsci.2012.06.032" @default.
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