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Analysis of the Ni K-edge X-ray absorption near edge structure in Ni((C2H5O)2PS2)2 |
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| Authors: | G. B. Sukharina A. V. Soldatov A. N. Kravtsova L. N. Mazalov S. V. Trubina S. B. Erenburg N. V. Bausk N. A. Kryuchkova |
| Affiliation: | (1) Southern Federal University, ul. Sorge 5, Rostov-on-Don, 344090, Russia;(2) Nikolaev Institute of Inorganic Chemistry Siberian Branch, Russian Academy of Sciens, pr. Akademika Lavrentieva 3, Novosibirsk, 630090, Russia;(3) Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia |
| Abstract: | The Ni((C2H5O)2PS2)2 complex has been investigated using the X-ray absorption near edge structure (XANES) analysis. Nickel K-edge XANES spectra of the complex have been measured and theoretical calculations of the spectra have been carried out using the finite difference method; the calculation of molecular potential has been carried out both in the full potential and in the muffin-tin approximation. The analysis of results obtained has shown that a good agreement between theoretical and experimental spectra in the low-energy region is achieved only in the case of full potential calculations (beyond the muffin-tin approximation for the potential shape). |
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