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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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| Published in: | Materials for Advanced Metallization (MAM), European Workshop European Workshop, 1998-06, Vol.54 (287), p.339-345 |
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| Language: | English |
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| container_end_page | 345 |
| container_issue | 287 |
| container_start_page | 339 |
| container_title | Materials for Advanced Metallization (MAM), European Workshop |
| container_volume | 54 |
| creator | Endo, K Otsuka, T Suhara, M Chong, D P |
| description | 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. |
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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. 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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. 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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.</abstract><tpages>7</tpages></addata></record> |
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| language | eng |
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| source | IEEE Xplore All Conference Series |
| title | WD of polymers as obtained from differences between CEBEs of model molecules and polymers in XPS |
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