6.05.034 Adsorption of organic molecules on metallic/semiconductor surfaces

Projektleitung: Prof. Dr. F. Keil
Projektbearbeitung: Dr. Diana Tranca
Laufzeit: 3 Jahre
Finanzierung: FHH
Publikationen: 159

The adsorption of molecules on solid surfaces is a fundamental process that has been studied intensively for many decades [A. Rochefort, J.D. Wuest, Langmuir 25 (2009), 210, e.g. the adsorption of different molecules on conducting and semiconducting surfaces such as copper and graphite surfaces. In this framework we have performed a first principles study of the adsorption of the bifunctional molecule 2,5-pyridine dicarboxylic acid (PDCA) onto the Cu(011) surface. By means of the density functional theory we have investigated possible adsorption geometries for this molecule and, then, for the most stable configurations we have investigated various electrical, optical or thermodynamic properties. Thus, we look on how the Cu work-function varies after the deposition of the PDCA molecules, we simulated scanning tunnelling microscopy (STM) images for the Cu-PDCA system and calculated the vibrational spectra and the infrared intensities which one could obtain from a Reflection Absorption Infrared Spectroscopy (RAIRS) experiment. Additionally we have investigated how the adsorption entropy and enthalpy vary with the temperature. We also show how very useful information about the electronic structure can be obtained from the use of the electron localization function (ELF) method.