Influence of Local Atomic and Electronic Structures of Magnetite on Subtle Effects in HERFD-XANES Spectra |
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| Authors: | Yu S Podkovyrina M A Kremennaya M A Soldatov A V Soldatov |
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| Institution: | 1.The Smart Materials Research Center,Southern Federal University,Rostov-on-Don,Russia |
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| Abstract: | Large iron oxide nanoparticles are studied by high-energy resolution fluorescence-detected X-ray absorption spectroscopy (HERFD XANES). A theoretical procedure within the finite-difference method framework is tested to calculate Fe K-edge X-ray absorption spectra for the magnetite structure. The influence of structural and non-structural calculation parameters on the subtle effects in the X-ray absorption spectra are considered. Tetrahedral positions of Fe3+ ions are shown to provide the main contribution to the spectral feature at 20–21 eV whose intensity grows together with the content of these ions. |
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