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

Table 3

Calculated dissolution energies of the Au clusters adsorbed in the Au-SAM interface to produce gold adatoms. For some selected clusters, we break down the dissolution energies in two different energy contributions needed to dissociate the cluster and dilute the gold adatoms. Figure 5(b) provides a graphical representation of the dissolution, dissociation, and dilution processes.

Parameter	Au-free	Au1	Au2	Au3	Au4	Au5	Au6	Au7
, meV	—	—	−18	−13	−22	−24	−33	−30
, meV	—	—	−53	−46	−44	−37	—	—
, meV	—	—	35	32	22	12	—	—

 , dissolution energy, in meV, to form Au adatoms diluted in the SAM; , dissociation energy, in meV, to form Au adatoms homogeneously distributed in the SAM; , dilution energy, in meV.