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Surface diffusion. PESs of carbon adsorption on the (a) Ni(111), (b) Ni(110), and (c) Ni(100) surfaces. Energy values in each legend are relative to the energy at the most stable point.
Possible diffusion paths and energy barriers for subsurface diffusion. Octahedra under (a) Ni(111), (b) Ni(110), and (c) Ni(100) surfaces are denoted and their diffusion barriers are shown in (d)–(f). Forward and backward energy barriers are given over or under the curved arrows in unit of eV.
Surface and subsurface diffusion at the edge region between two facets. The top views of (110)-(100) and (110)-(111) edges are shown in (a) and (b), and the diffusion barriers on these edge regions are plotted in (d) and (e). The slanted view of (110)-(100) edge and the energy barriers are shown in (c) and (f).
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