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Issue 43, 2011
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Theoretical reconstruction and elementwise analysis of photoelectron spectra for imidazolium-based ionic liquids

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Abstract

We have recently measured core level and valence band XPS, UPS, and MIES spectra of two room temperature ionic liquids composed of bis(trifluoromethylsulfonyl)imide anions ([Tf2N]) and either 1-ethyl-3-methyl-imidazolium ([EMIm]+) or 1-octyl-3-methyl-imidazolium cations ([OMIm]+). [T. Ikari, A. Keppler, M. Reinmöller, W. J. D. Beenken, S. Krischok, M. Marschewski, W. Maus-Friedrichs, O. Höfft and F. Endres, e-J. Surf. Sci. Nanotechnol., 2010, 8, 241.] In the present work we analyze these spectra by means of partial density of states (pDOS) as calculated from a single ion pair of the respective ionic liquid using density functional theory (DFT). Subsequently we reconstruct the XPS and UPS spectra by considering photoemission cross sections and analyze the MIES spectra by pDOS, which provides us decisive hints to the ionic liquid surface structure.

Graphical abstract: Theoretical reconstruction and elementwise analysis of photoelectron spectra for imidazolium-based ionic liquids

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Article information


Submitted
30 Jun 2011
Accepted
08 Sep 2011
First published
04 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 19526-19533
Article type
Paper

Theoretical reconstruction and elementwise analysis of photoelectron spectra for imidazolium-based ionic liquids

M. Reinmöller, A. Ulbrich, T. Ikari, J. Preiß, O. Höfft, F. Endres, S. Krischok and W. J. D. Beenken, Phys. Chem. Chem. Phys., 2011, 13, 19526
DOI: 10.1039/C1CP22152C

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