Multiple-scattering approach to Sn L3-edge X-ray absorption near-edge structure (XANES) analyses for organic tin compounds |
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Authors: | Takuya Akatsuka Mayuko Ushiro Shin-ichi Nagamatsu Yoshio Takahashi Takashi Fujikawa |
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Affiliation: | aGraduate School of Science, Chiba University, Yayoi-cho 1-33, Inage, Chiba 263-8522, Japan;bDepartment of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526, Japan |
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Abstract: | We apply multiple-scattering calculations to the analyses of Sn L3-edge X-ray absorption near-edge structure (XANES) spectra for environmental organotin compounds such as SnCl4−nMen, SnCl4−nBtn, and SnCl4−nPhn (n = 0–4) where Me = CH3, Bt = C4H9, and Ph = C6H5. The XANES peak at 3960 eV has rich information on the local structure. Referring to the optimized structures by density functional theory (DFT) calculations, multiple-scattering calculations well explain the observed spectral changes for different “organic extents”. The present study also supports the widely-used semiempirical rule called ‘Natoli’s rule’ for these environmental compounds, which will be useful to use XANES spectra for the practical analytical tools. |
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Keywords: | Organotin Sn L3-edge XAFS XANES Multiple-scattering calculations |
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