X‐ray photoelectron and carbon Kα emission measurements and calculations of O‐, CO‐, N‐, and S‐containing substances |
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| Authors: | Shingo Shimada Toshiyuki Hiroi Tomonori Ida Motohiro Mizuno Kazunaka Endo Ernst Z. Kurmaev Alexander Moewes |
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| Affiliation: | 1. Laboratory of Theoretical Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920‐1192, Japan;2. Laboratory of Theoretical Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920‐1192, JapanLaboratory of Theoretical Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920‐1192, Japan;3. Institute of Metal Physics, Russian Academy of Science‐Ural Division, Yekaterinburg GSP‐170, Russia;4. Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2 |
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| Abstract: | X‐ray fluorescence measurements for O‐containing [polyethylene oxide, polyvinyl alcohol, polyvinyl methyl ether], CO‐containing [polyvinyl methyl ketone, polyethylene terephthalate], N‐containing [poly‐4‐vinylpyridine (P4VP), polyaniline oligomer (PAO)], and S‐containing [polyphenylene sulfide] substances are presented. Carbon Kα X‐ray emission spectra (XES) and X‐ray photoelectron spectra (XPS) are compared with our DFT calculations performed with the Amsterdam density functional (ADF) program. The combined analysis of valence XPS and carbon Kα XES allows us to determine the individual contributions from pσ‐ and pπ‐bonding molecular orbitals of the polymers. The ΔSCF calculations yield the accurate C1s core‐electron binding energies (CEBEs) for all carbon sites of the organic compound. We calculate all CEBEs of the model molecules using the ΔE KS approach. Our simulated C1s photoelectron and C Kα emission spectra are in good agreement with our measurements. We also obtain WD (work function and the other energies) values for the polymers and PAO from the difference between calculated (gas‐phase) and measured (solid) CEBE values. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 162–172, 2007 |
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| Keywords: | DFT calculations experimental and theoretical XPS and XES polymers |
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