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Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

✍ Scribed by Takao Otsuka; Seiji Koizumi; Kazunaka Endo; Hiroyuki Kawabe; Delano P. Chong

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
155 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 [(CH~2~CH~2~)~n~ (PE), (CH~2~CH(CH~3~))~n~ (PP), (CH~2~CH(OCH~3~))~n~ (PVME), and (CH~2~CH(COCH~3~))~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. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 394–401, 2002

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