The role of gold adatoms in the electronic and structural properties of supramolecular architectures at Au(111) surfaces

This thesis is focused on the computational characterization of the atomic scale properties of supramolecular structures at surfaces by means of ab-initio density-functional theory (DFT) techniques, and proceed in parallel with the experimental activity of the Low Temperature Scanning Tunneling Microscopy (LT-STM) group at the IOM-CNR TASC Laboratory. In particular, the different roles played by native gold adatoms in the self-assembly of various molecular structures has been deeply analysed.