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.

Parameter	Au-free	Au1	Au2	Au3	Au4	Au5	Au6	Au7
, eV	−1.96	−1.99	−1.98	−1.99	−1.95	−1.92	−1.84	−1.82
, eV	—	0.43	0.39	0.34	0.31	0.30	0.28	0.25
, eV	—	0.13	0.31	0.26	0.34	0.37	0.46	0.43

 , 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.