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Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001)
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10.1063/1.4803893
/content/aip/journal/jcp/138/18/10.1063/1.4803893
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803893

Figures

Image of FIG. 1.
FIG. 1.

Schematic showing the optimized (12 × 12)-graphene moiré/(11 × 11)-Ru(0001) surface in (a) top and (b) side views. The top and lower layers of Ru are colored differently, and the C atoms are colored according to their heights, as an aid to the eye. For clarity, the C atoms are shown as a hexagonal wire network in the top view. In (a), the surface unit cell is outlined by black dashed lines; the symmetry-irreducible zone is indicated by the triangle; the high-symmetry regions are labeled; the high-symmetry C rings represented by (3 × 3) surfaces are outlined by hexagons with sites labeled. In (b), and indicate the heights of the highest and lowest C atoms in the graphene moiré with respect to the top Ru layer at its bulk-truncated position, with = 3.693 Å; = 2.156 Å.

Image of FIG. 2.
FIG. 2.

Schematics of the (3 × 3) surfaces: (a) freestanding graphene; (b) fcc, (c) hcp, and (d) ridge versions of Ru(0001)-supported graphene. The symmetry-irreducible zone of each surface is indicated by the shaded region, and the high-symmetry sites are labeled. Graphene is shown as bonds only. Top and second layer Ru atoms are shown as green and grey spheres, respectively.

Image of FIG. 3.
FIG. 3.

(a) and (b) Side and top views of the charge density difference (Δ = ) plots for graphene moiré on Ru(0001). The isosurfaces shown are ±0.008 e/Å (red/dark = density accumulation; blue/light = density depletion). The graphene moiré is shown as a hexagonal wire network. (c) and (d) Local density of states (LDOS) of the total states of several C atoms in g/Ru(0001). See Figure 1 for site designation. The Fermi level is indicated by a vertical dashed line. The states near the Fermi level primarily composed of states are indicated for t1 and t2.

Image of FIG. 4.
FIG. 4.

PES's for Rh and Au on the (3 × 3) surfaces: (a) freestanding graphene; (b) fcc, (c) hcp, and (d) ridge versions of Ru(0001)-supported graphene. Upper panel is for Rh, and lower panel is for Au. Contours are generated based on interpolation as an aid to the eye only. The minimum-energy diffusion path between adjacent local minima is indicated on each surface for each adatom by the dashed line. The corresponding transition state is marked by “X.”

Image of FIG. 5.
FIG. 5.

Potential energy surfaces (PES’s) for (a) Rh and (b) Au sampled at the top and ring center sites in the symmetry-irreducible zone of the full g/Ru(0001) surface. Contours are generated based on interpolation and overlaid onto the graphene network as an aid to the eye only. The minimum-energy diffusion path for each adatom is marked by a dashed line. Key adsorption sites in high-symmetry regions (“A,” “B,” “C” for Rh; “D,” “E,” and “F” for Au), and the highest-energy site on each path (“X”), are labeled. See text for detail and the supplementary material for the adsorption energy at each site.

Image of FIG. 6.
FIG. 6.

Simulation results for the probability mass function of 0.05 ML of adatom deposited on g/Ru(0001). (a) = 1 (following binomial distribution); (b) = 0.1; (c) = 10. Results are based on 100 simulations for each value of .

Tables

Generic image for table
Table I.

Adsorption energies (Δ, in eV) and charge of Rh and Au on the graphene moiré/Ru(0001) surface and on the (3 × 3) model surfaces of freestanding graphene and Ru-supported graphene. See Figure 2 for site designations on the (3 × 3) model surfaces and Figure 5 for site designations on g/Ru(0001).

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/content/aip/journal/jcp/138/18/10.1063/1.4803893
2013-05-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803893
10.1063/1.4803893
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