Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers.
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.
Otsuka
Takao
T
Department of Chemistry, Faculty of Science, Kanazawa University, Kakuma, Japan.
Koizumi
Seiji
S
Endo
Kazunaka
K
Kawabe
Hiroyuki
H
Chong
Delano P
DP
D001709:Biotechnology; D004583:Electrons; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D013057:Spectrum Analysis; D014965:X-Rays
D011108:Polymers