Research Article
Density Functional Investigation of the Inclusion of Gold Clusters on a CH3S Self-Assembled Lattice on Au(111)
Table 2
Calculated energetic parameters characterizing the (√3 × √3)-R30°-CH3S self-assembled lattice containing Au clusters with increasing sizes. A graphical representation of the different binding energies is displayed in Figure 1 and the geometric structures for the clusters at the SAM-Au interface are displayed in Figure 2.
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, average binding energy, in eV, for the adsorption of SCH3 species to the gold substrate containing Au clusters, given with respect to the gold substrate and gas-phase SCH3; , binding energy, in eV, for the adsorption of a gold cluster to the Au(111) surface with respect to bulk Au and the Au(111) substrate; , binding energy, in eV, for the adsorption of Au cluster to the SAM substrate, given with respect to bulk Au and the SAM-Au substrate. |