Catalytic activity of iron phthalocyanine for the oxidation of thiocyanate and L-cysteine anchored on Au(111) clusters

Theoretical exploration of the forces governing the interaction between gold–phthalocyanine and gold surface clusters

“…2, mainly due to an articial interaction with the cluster border that causes a shortening in the distance between the molecule and the surface's plane that is appreciated in the systems without the dispersion correction. The incorporation of model1, the smaller cluster in this study, was motivated by previous studies, [34][35][36] which have shown the usefulness of this cluster size in SAM's based electrocatalysis and that will allow to evidence the edge effects for this cluster size. Further results will be presented in the ESI.…”