Adsorption and structure formation of organic molecules on inorganic surfaces
FacultiesFakultät für Naturwissenschaften
This thesis addresses the adsorption properties and principles of structure formation of organic molecules on metallic surfaces on the basis of dispersion corrected density functional theory (DFT) calculations. After comparing contemporary methods to include dispersion effects into DFT, a semi-empirical correction scheme is slightly modified to be applicable to metallic surfaces. Then it is employed to describe substrate-adsorbate and adsorbate-adsorbate interactions of both physisorbed and chemisorbed molecules. Different classes of molecules are regarded to model different kinds of non-covalent interactions, that are crucial for the structure formation. Special attention is paid to the opportunity to tailor the binding strength of the molecule to the substrate, as strongly attached molecules are desired in many applications. The possibility that reconstruction effects of the surface might occur during adsorption is considered as well. Finally, comparison to experiment is not only drawn via the calculation of adsorption energies or geometries, but also scanning tunneling microscopy (STM) images and vibrational spectra are simulated to confirm structural proposals. An even more realistic description of the processes at the surface might be obtained if temperature effects are accounted for. Thus, ab initio molecular dynamics simulations are applied to structures of organic molecules on inorganic surfaces.
Subject HeadingsAdsorption [GND]
Density functional theory [LCSH]
Density functionals [LCSH]