WD of polymers as obtained from differences between CEBEs of model molecules and polymers in XPS

In recent study of density-functional theory (DFT) using deMon DFT program, we calculated the spectra (XPS) for 16 polymers (PE, PP, PMG, PVA, PVME, PVMK, PAA, PMA, PG, PMMA, PEI, PAN, PVF, PVDF, PVC, and PVDC) with scaled polarized valence triple- zeta (scaled-pVTZ) basis set. The CEBEs of several...

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Bibliographic Details
Published in:Materials for Advanced Metallization (MAM), European Workshop European Workshop, 1998-06, Vol.54 (287), p.339-345
Main Authors: Endo, K, Otsuka, T, Suhara, M, Chong, D P
Format: Article
Language:English
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Summary:In recent study of density-functional theory (DFT) using deMon DFT program, we calculated the spectra (XPS) for 16 polymers (PE, PP, PMG, PVA, PVME, PVMK, PAA, PMA, PG, PMMA, PEI, PAN, PVF, PVDF, PVC, and PVDC) with scaled polarized valence triple- zeta (scaled-pVTZ) basis set. The CEBEs of several molecules in XPS are in good agreement with the experimental ones. The WDs (work-function and other energy effects) of the polymers were estimated as 4.7-6.4 eV from differences between calculated CEBEs of C1s of the model molecules and the experimental CEBEs of the polymers. The Fermi level of the polymers can be considered as negative values of the WDs.
ISSN:1266-0167