Integriertes Seminar
Aktuelle Probleme der Physik dimensionsreduzierter Festkörper
|
| Ort: | Hörsaal AP (Correnstraße 4) |
| Zeit: | Mittwoch, 30.04.2014, 10:15 Uhr |
Exploring chemical reactions at the solid/liquid interface
Prof. Dr. Bernd Meyer
Interdisciplinary Center for Molecular Materials (ICMM) and Computer-Chemistry-Center (CCC),
FAU, Erlangen-Nürnberg
In molecular electronics, solar energy conversion, catalysis or sensor development it is often envisioned to utilize monolayers of functional organic molecules self-assembled on oxide or dielectric substrates. While the structure of the constituting organic molecules is known with atomic precision, the surface bonding sites, the molecule/surface interaction mechanisms and the structure formation processes are poorly understood at the atomic level: our knowledge ends at the interface.
In the first part of my talk I will report on computational studies of the reactive chemical bonding of typical molecular linker units, such as phosphonates and siloxanes, to oxide surfaces. Factors determining the binding mode and the registry of the molecules with the substrate will be discussed. The liquid environment will be implicitly taken into account by introducing appropriate chemical potentials, which will allow to identify the thermodynamically preferred binding mode of the molecules depending on the experimental conditions, in particular, on the amount of residual water in the solvent.
In the second part, the liquid will be treated explicitly by ab-initio molecular dynamics simulations. For the example of titanate surfaces it will be shown how the transition from the solid/vacuum to the solid/liquid interface changes the stability of protonation sites and the surface proton distribution. The connection between the interfacial structure of the liquid and proton transfer processes will be discussed and the solvent-induced proton transfer dynamics will be described.
| Veranstalter: | Bratschitsch | Doltsinis | Donath | Kohl | Krüger |
| Kuhn | Michaelis de Vasconcellos | Reiter | Rohlfing | Schmidt |