Institute of Physics and Institute of Micro- and Nanotechnologies, Ilmenau University of Technology, P.O. Box 100 565, 98684 Ilmenau, Germany.
Phys Chem Chem Phys. 2011 Nov 21;13(43):19526-33. doi: 10.1039/c1cp22152c. Epub 2011 Oct 4.
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 (Tf(2)N) 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.
我们最近测量了由双（三氟甲烷磺酰基）亚胺阴离子(Tf2N)和 1-乙基-3-甲基咪唑(EMIm)或 1-辛基-3-甲基咪唑(OMIm)组成的两种室温离子液体的芯能级和价带 XPS、UPS 和 MIES 谱。[T. Ikari、A. Keppler、M. Reinmöller、W. J. D. Beenken、S. Krischok、M. Marschewski、W. Maus-Friedrichs、O. Höfft 和 F. Endres，e-J. Surf. Sci. Nanotechnol.，2010，8，241。]在本工作中，我们通过使用密度泛函理论（DFT）从相应离子液体的单个离子对计算的部分态密度（pDOS）来分析这些光谱。随后，我们通过考虑光致发射截面来重构 XPS 和 UPS 光谱，并通过 pDOS 分析 MIES 光谱，这为我们提供了离子液体表面结构的决定性线索。
