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Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first- principles calculations Yong Han

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Figure

Fig. 2. The locally stable sites and their adsorption energiesEad are listed in Table II
TABLE I. Optimized geometric parameters of 12×11values measured from STM and LEED experiments.Ru atom and lowest C atom.difortop Ru ML.of Ru surface, the height di12 G sheet on 3-ML×11 Ru(0001) slab from DFT methods (with k meshes) as well as the cRu is th
TABLE III. Adsorption and potential energies from different DFT PAWmethods for three selective positions (or configurations) r0, c1a and c5
FIG. 3. The MEP of a Ru adatom dif-fusing from the top of a C atom of theC6 ring at the center of a fcc region tothe top of a C atom of a nearby C6 ring.Insets and arrows indicate the initial(c1a), saddle point (s1), local minimum(05a), saddle point (s2),
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