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Regensburg 2010 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Liquids and Ionic Liquids

CPP 44.4: Talk

Thursday, March 25, 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. Beenken11Institut 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.

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