Induced electronic changes at the fluorinated polyphenylthiols on nanostructured Au(1 1 1) interfaces

Abstract A detailed analysis of fluorinated polyphenylthiols adsorbed on a nanostructured Au(1 1 1) is performed on the basis of first principle calculations to understand the interface at the atomic level. Our analysis is focused on the energetics, the density of states projected onto different atoms, the charge rearrangements induced by the presence of the adlayer as well as the modifications in the electrostatic potential to gain a deeper insight into the involved processes.