X-ray photoelectron and carbon Kalpha emission measurements and calculations of O-, CO-, N-, and S-containing substances

• Published in: Journal of polymer science. Part B, Polymer physics Vol. 45; no. 2; pp. 162 - 172
• Main Authors: Shimada, Shingo, Hiroi, Toshiyuki, Ida, Tomonori, Mizuno, Motohiro, Endo, Kazunaka, Kurmaev, Ernst Z, Moewes, Alexander
• Format: Journal Article
• Language: English
• Published: 15.01.2007
• ISSN: 0887-6266; 1099-0488
• DOI: 10.1002/polb.20991

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-vmylpyridine (P4VP), polyaniline oligomer (PAO)], and S-containing [polyphenylene sulfide] substances are presented. Carbon Kalpha 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 Kalpha XES allows us to determine the individual contributions from psigma- and ppi-bonding molecular orbitals of the polymers. The DeltaSCF 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 DeltaE(KS) approach. Our simulated C1s photoelectron and C Kalpha 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.