Density Functional Investigation of the Inclusion of Gold Clusters on a CH₃S Self-Assembled Lattice on Au(111)

Table 1

Calculated geometric parameters characterizing the (√3 × √3)-R30°-CH₃S self-assembled lattice containing Au clusters with increasing sizes. Structures are displayed in Figure 2.

Parameter	Au-free	Au1	Au2	Au3	Au4	Au5	Au6	Au7
, Å^2	—	—	—	4	8	11	15	23
(S), Å	—	2.249	2.544	2.726	2.749	2.779	2.791	2.847
(Au), Å	—	2.064	2.091	2.115	2.125	2.143	2.150	2.168
(Au), Å	—	2.305	2.193	2.274	2.302	2.281	2.241	2.280

, area of the Au cluster deposited on the (111) Au surface; (S), average height of the S atoms with respect to the Au(111) surface; (Au), average height of the Au cluster with respect to the Au(111) surface in a SAM-free substrate; (Au), average height of the Au cluster covered by the self-assembly with respect to the Au(111) surface.