Berlin 2012 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Poster: Colloids and Complex Liquids

CPP 16.46: Poster

Tuesday, March 27, 2012, 18:15–20:45, Poster A

DFT-reconstructed photoelectron spectra for metals in ionic liquids — •Markus Reinmöller, Angela Ulbrich, André Zühlsdorff, Stefan Krischok, Erich Runge, and Wichard J. D. Beenken — Institut für Physik und Institut für Mikro- und Nanotechnologien, Technische Universität Ilmenau, Postfach 10 05 65, D-98684 Ilmenau

Metal atoms in ionic liquids (ILs) have gained interest for catalytic and electrochemical applications as well as an alternative route to generate nanostructures. Furthermore, alkali metal containing ILs may be utilized for storage of electrical energy. The combination of metals and an ionic liquid can be established in several ways: metal atoms may be deposited onto the IL, (electrochemically) dissolved in the IL or chemically bonded to the IL. In the present study copper and alkali metals like potassium are studied, which have been deposited (from vapour) onto the ionic liquid. To keep charge and spin balanced we have calculated clusters of ions and metal atoms by DFT and reconstructed the respective photoelectron spectra for core levels and valence band [1]. The theoretical spectra of the model systems have been compared to experimental photoelectron spectra (XPS, UPS).

[1] M. Reinmöller et al., Phys. Chem. Chem. Phys., 13 (2011) 19526.