title: Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers.
abstract: We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)n (PE), (CH2CH(CH3))n (PP), (CH2CH(OCH3))n (PVME), and (CH2CH(COCH3))n (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV and O KVV spectra, and in individual contributions of the functional groups from the theoretical analysis.
authors.affiliation: Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma, Japan.
authors.forename: Takao
authors.initials: T
authors.lastname: Otsuka
authors.forename: Seiji
authors.initials: S
authors.lastname: Koizumi
authors.forename: Kazunaka
authors.initials: K
authors.lastname: Endo
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Kawabe
authors.forename: Delano P
authors.initials: DP
authors.lastname: Chong
mesh_terms: D001709:Biotechnology; D004583:Electrons; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D013057:Spectrum Analysis; D014965:X-Rays
chemical_list: D011108:Polymers