Analysis of the fine structure of XANES spectra over NiK edge in Ni(EtOCS2)2 |
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| Authors: | A. V. Soldatov A. N. Kravtsova L. N. Mazalov S. V. Trubina N. A. Kryuchkova G. B. Sukharina |
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| Affiliation: | (1) South Federal University, Rostov-on-Don;(2) A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk;(3) Novosibirsk State University, Russia |
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| Abstract: | The NiK edge X-ray absorption near edge spectra (XANES) of the Ni(EtOCS2)2 complex were measured. The theoretical NiK edge XANES spectra were calculated by the total multiple scattering and finite difference methods; the potential was calculated with a muffin-tin approximation and without it. It is shown that inclusion of the non-muffin-tin effects is important for modeling the NiK XANES spectrum for the Ni(EtOCS2)2 complex; good agreement with experiment was achieved only in the calculations with the total potential (without the muffin-tin approximation for the shape of the potential). |
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| Keywords: | Ni(EtOCS2)2 complex XANES muffin-tin approximation |
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