Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)
Figure 3
Comparison of experimental and calculated adsorption energies of alkanethiols (phys.) and dissociative chemisorption of dimethyl disulfide (chem.) on Au(111) for the modified PBE-D and revPBE-D methods. The parameters for the DFT-D method used for Au are (a) (Au) = 1040 Ry*bohr6 and (b) (Au) = 520 Ry*bohr6.
