Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules

Abstract

The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(–Si{–CH 2–} 3) n (PCS), (–Si(CH 3)(OH)–O–) n (PMHSO), (–Si(C 6H 5)(OH)–O–) n (PTES), (–Si(C 6H 5)(OH)–O–Si(CH 3)(OH)–O–) n (PPMHSO), (–C 6H 4–O–C 6H 4–SO 2–) n (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C Kα X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O Kα XES enables us to divide the observed valence electronic distribution into the individual contributions for pσ-, pπ- and non-bonding MOs of the polymers.