Regensburg 2010 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 44: Liquids and Ionic Liquids
CPP 44.4: Vortrag
Donnerstag, 25. März 2010, 10:30–10:45, H45
DFT-Analysis of Core Levels from Room-temperature Ionic Liquids — •Markus Reinmöller1, Angela Keppler1, Tomonori Ikari1,2, Stefan Krischok1, and Wichard J. D. Beenken1 — 1Institut für Physik and Institut für Mikro- und Nanotechnologien, TU Ilmenau, P.O. Box 100 565, 98684 Ilmenau, Germany — 2Ube National College of Technology, Department of Electrical Engineering, 2-14-1 Tokiwadai, Ube, Yamaguchi 755-8555, Japan
We performed quantum-chemical calculations by means of density functional theory (DFT) on single ion pairs from imidazolium-based ionic liquids. Thereby we varied the alkyl-chains attached to the imidazolium cation, e.g. from ethyl to octyl at the 1-position, as well as the anion from small like Cl−, Br− and BF4− to more complex like Tf2N−.
By means of the calculated density of states (DOS) projected to the contributions of single atoms, we could directly correlate our theoretical results to experimental XPS data [1], in particular the chemical shifts and splittings of the carbon and nitrogen 1s core level emission.
[1] T. Ikari, A. Keppler, M. Reinmöller, W. J. D. Beenken, S. Krischok, M. Marschewski, W. Maus-Friedrichs, O. Höfft, F. Endres, submitted to e-Journal of Surface Science and Nanotechnology, 2009.