Forschungsbericht 2009



Adsorption of organic molecules on metallic/semiconductor surfaces

Institut: Chemische Reaktionstechnik
Projektleitung: Prof.Dr.Dr.h.c. Frerich Keil
Stellvertretende Projektleitung: Prof.Dr.Dr.h.c. Frerich Keil
Mitarbeiter/innen: Dr. Diana Tranca
Projektnummer: E.6-05.034
Laufzeit: 01.01.2010 - 31.12.2012
Finanzierung: FHH


 

The adsorption of molecules on solid surfaces is a fundamental process that has been studied inensively for many decades [A. Rochefort, J.D. Wuest, Langmuir 25, 210 (2009)], e.g. the adsorption of different molecules on conducting an semiconducting surfaces such as copper and graphite surfaces. In this framework we have performed a first principles study of the adsorption of the bifunctional molecules 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 molecules 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 tunneling 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. Additionaly 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.

Weitere Informationen zu diesem Forschungsprojekt können Sie hier bekommen.

 


Stichwörter

  • Adsorption
  • Semiconductors
  • Surfaces