X-ray absorption near-edge structure (XANES) in the CK region of 1,4,7,10-alkyltetracenes, which are composed of sp2-C atoms in the tetracene ring and sp3-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 sp2-C fraction, which is expressed as sp2-C/(sp2-C + sp3-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 sp2-C and sp3-C. The approximated curve functions indicate that the TEY efficiency of sp3-C is lower than that of sp2-C even in molecules. This confirms that the TEY efficiency of sp2-C and sp3-C should be considered in quantitative discussions on the sp2-C and sp3-C fractions from TEY-CK-XANES of carbon materials.

中文翻译：

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1,4,7,10-烷基并四苯的 TEY-X 射线吸收近边缘结构 (XANES) 中 sp2 和 sp3 碳原子的总电子产率 (TEY) 效率。

1,4,7,10-烷基并四苯CK区域的X射线吸收近边结构（XANES），由并四苯环中的sp2-C原子和烷基链中的sp3-C原子组成，为使用总电子产率 (TEY) 进行测量，并通过 DFT 计算进行理论分析，以定量研究 TEY-CK-XANES 中的 π* 和 σ* 峰强度。计算出的 π*/σ* 峰强度比可以通过通过原点的线性函数作为 sp2-C 分数的函数来很好地近似，该函数表示为 sp2-C/(sp2-C + sp3-C)。相反，考虑到 sp2-C 和 sp3-C 之间的 TEY 效率，测量的 π*/σ* 峰值强度比可以通过通过原点的曲线函数很好地近似。近似曲线函数表明，即使在分子中，sp3-C 的 TEY 效率也低于 sp2-C。这证实，在对碳材料 TEY-CK-XANES 的 sp2-C 和 sp3-C 部分进行定量讨论时，应考虑 sp2-C 和 sp3-C 的 TEY 效率。