Densely Packed ZnTPPs Monolayer on the Rutile TiO2(110)-(1 × 1) Surface: Adsorption Behavior and Energy Level Alignment

Abstract

The adsorption of a densely packed zinc(II) tetraphenylporphyrin monolayer on a rutile TiO2(110)-(1 × 1) surface has been studied using a combination of experimental and theoretical methods, aimed at analyzing the relation between adsorption behavior and barrier height formation. The adsorption configuration of ZnTPP was determined from scanning tunnel microscopy (STM) imaging, density functional theory (DFT) calculations, and STM image simulation. The corresponding energy alignment was experimentally determined from X-ray and UV-photoemission spectroscopies and inverse photoemission spectroscopy. These results were found in good agreement with an appropriately corrected DFT model, pointing to the importance of local bonding and intermolecular interactions in the establishment of barrier heights.