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.

Analysis of AES of 2nd Period Element-containing Substances and Valence XPS of the Four Solid Ones by DFT Calculations Using the Model Molecules

“…In our previous works [22,23], an approach to analyze AES for polymers was obtained from DFT calculations for polymers by removing 2/3 and 1.5 electrons even from valence -and -spin occupied MO levels to calculate the…”

“…Copyright (c) 2022 The Surface Analysis Society of Japan correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively, and analyzed the experimental AES of atom (Li, Be, B, C, N, O, F, S)-involving substances by deMon DFT program [19,36] using the model molecules due to the unit cell [20,21]. In our previous works [22,23], an approach to analyze AES for polymers was obtained from DFT calculations for polymers by removing 2/3 and 1.5 electrons even from valence and -spin occupied MO levels to calculate the 1st and 2nd valence ionization energies as proposed in the intermediate transition-state kinetic energy [18].…”