Correction for the calculated XANES spectra of 1,4,7,10-alkyltetracenes considering the total electron yield (TEY) efficiency of sp²- and sp³-carbon atoms

The calculated X-ray-absorption-near-edge-structure (XANES) spectra in the CK region of 1,4,7,10-alkyltetracenes, which are composed of both sp²-C atoms in the tetracene ring and sp³-C atoms in the alkyl-chains, can be corrected by considering the total electron yield (TEY) efficiency of sp³-C relative to sp²-C. In the correction, the previously measured TEY efficiency of k = 0.51 is applied to the calculated transition probabilities for sp³-C atoms. Then the calculated CK-XANES obtained from density functional theory (DFT) calculations can well reproduce the measured TEY-CK-XANES. Especially, the calculated π*/σ* peak intensity ratios are in good agreement with the measured ones. This suggests that a similar correction for the calculated XANES is necessary for compounds composed of multi-components with different TEY efficiencies.