Total electron yield (TEY) efficiency of sp2 and sp3 carbon atoms in the TEY-X-ray absorption near-edge structure (XANES) of 1,4,7,10-alkyltetracenes

X-ray absorption near-edge structure (XANES) in the CK region of 1,4,7,10-alkyltetracenes, which are composed of sp 2 -C atoms in the tetracene ring and sp 3 -C atoms in the alkyl-chains, are measured using the total electron yield (TEY) and theoretically analyzed by DFT calculations to quantitative...

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Published in:Analytical sciences 2023-12, Vol.39 (12), p.2041-2048
Main Authors: Muramatsu, Yasuji, Ooe, Tsuyoshi, Hirai, Yuma
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description X-ray absorption near-edge structure (XANES) in the CK region of 1,4,7,10-alkyltetracenes, which are composed of sp 2 -C atoms in the tetracene ring and sp 3 -C atoms in the alkyl-chains, are measured using the total electron yield (TEY) and theoretically analyzed by DFT calculations to quantitatively investigate the π * and σ * peak intensities in the TEY-CK-XANES. The calculated π */ σ * peak intensity ratios are well approximated by the linear functions passing through the origin as a function of the sp 2 -C fraction, which is expressed as sp 2 -C/(sp 2 -C + sp 3 -C). In contrast, the measured π */ σ * peak intensity ratios are well approximated by curve functions passing through the origin, considering the TEY efficiency between sp 2 -C and sp 3 -C. The approximated curve functions indicate that the TEY efficiency of sp 3 -C is lower than that of sp 2 -C even in molecules. This confirms that the TEY efficiency of sp 2 -C and sp 3 -C should be considered in quantitative discussions on the sp 2 -C and sp 3 -C fractions from TEY-CK-XANES of carbon materials. Graphic abstract
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The calculated π */ σ * peak intensity ratios are well approximated by the linear functions passing through the origin as a function of the sp 2 -C fraction, which is expressed as sp 2 -C/(sp 2 -C + sp 3 -C). In contrast, the measured π */ σ * peak intensity ratios are well approximated by curve functions passing through the origin, considering the TEY efficiency between sp 2 -C and sp 3 -C. The approximated curve functions indicate that the TEY efficiency of sp 3 -C is lower than that of sp 2 -C even in molecules. This confirms that the TEY efficiency of sp 2 -C and sp 3 -C should be considered in quantitative discussions on the sp 2 -C and sp 3 -C fractions from TEY-CK-XANES of carbon materials. 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Original Paper
title Total electron yield (TEY) efficiency of sp2 and sp3 carbon atoms in the TEY-X-ray absorption near-edge structure (XANES) of 1,4,7,10-alkyltetracenes
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