Estimations of the isomer shifts for tetraoxoferrates

O. Poleshchuk, N. Kruchkova, Yu Perfiliev, S. Dedushenko

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Abstract

⁵⁷Fe isomer shifts and the electron density on iron nucleus for a range of tetraoxoferrate ions have been analyzed by means of DFT calculations. The bond lengths and the electron density on the nucleus obtained by our calculations substantially corresponded to the known structural and Mössbauer data. For ferrates the isomer shift depends on the 4s-orbital population. The results obtained allowed us to estimate the isomer shifts for tetraoxoferrate(VII), KFeO₄, and iron(VIII) oxide, FeO₄.

Original language	English
Article number	012041
Journal	Journal of Physics: Conference Series
Volume	217
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/217/1/012041
Publication status	Published - 2010

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ASJC Scopus subject areas

Physics and Astronomy(all)

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Poleshchuk, O., Kruchkova, N., Perfiliev, Y., & Dedushenko, S. (2010). Estimations of the isomer shifts for tetraoxoferrates. Journal of Physics: Conference Series, 217(1), [012041]. https://doi.org/10.1088/1742-6596/217/1/012041

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AU - Perfiliev, Yu

AU - Dedushenko, S.

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N2 - 57Fe isomer shifts and the electron density on iron nucleus for a range of tetraoxoferrate ions have been analyzed by means of DFT calculations. The bond lengths and the electron density on the nucleus obtained by our calculations substantially corresponded to the known structural and Mössbauer data. For ferrates the isomer shift depends on the 4s-orbital population. The results obtained allowed us to estimate the isomer shifts for tetraoxoferrate(VII), KFeO4, and iron(VIII) oxide, FeO4.

AB - 57Fe isomer shifts and the electron density on iron nucleus for a range of tetraoxoferrate ions have been analyzed by means of DFT calculations. The bond lengths and the electron density on the nucleus obtained by our calculations substantially corresponded to the known structural and Mössbauer data. For ferrates the isomer shift depends on the 4s-orbital population. The results obtained allowed us to estimate the isomer shifts for tetraoxoferrate(VII), KFeO4, and iron(VIII) oxide, FeO4.

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10.1088/1742-6596/217/1/012041