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Эта публикация цитируется в 1 научной статье (всего в 1 статье)
КОНДЕНСИРОВАННОЕ СОСТОЯНИЕ
Formal valence, charge distribution, and chemical bond in a compound with a high oxidation state: KMnO$_4$
V. I. Anisimovab, A. R. Oganovc, M. A. Mazannikovaab, D. Y. Novoselovab, Dm. M. Korotina a M. N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences,
620108 Yekaterinburg, Russia
b Department of theoretical physics and applied mathematics, Ural Federal University, 620002 Yekaterinburg, Russia
c Skolkovo Institute of Science and Technology, 121205 Moscow, Russia
Аннотация:
KMnO$_4$ has unusual formal manganese oxidation state Mn$^{+7}$ that seems puzzling: the energy of creating such ion ($119$ eV) is much greater than the energy of chemical bonds (up to $\sim10$ eV). We have used the Wannier functions formalism to analyze the distribution of Mn-$3d$ electrons and O-$2p$ electrons for empty electronic states in the MnO$_4^-$ complex and have found that, while formally one has $d^0$ configuration for manganese ion in this compound, in reality only about one-half of the hole density described by these Wannier functions corresponding to this configuration belongs to $d$-electrons, while the other half is spread over surrounding oxygen atoms. This corresponds much more to Mn$^{+7}$ state than to Mn$^{+2}$, because the calculated total number of $d$-electrons is equal to $5.25$. Our analysis has also sown nearly perfect covalent type of chemical bond within the MnO$_4^-$ complex with negligible contribution of the ionic part.
Поступила в редакцию: 19.01.2023 Исправленный вариант: 31.01.2023 Принята в печать: 31.01.2023
Образец цитирования:
V. I. Anisimov, A. R. Oganov, M. A. Mazannikova, D. Y. Novoselov, Dm. M. Korotin, “Formal valence, charge distribution, and chemical bond in a compound with a high oxidation state: KMnO$_4$”, Письма в ЖЭТФ, 117:5 (2023), 385–386; JETP Letters, 117:5 (2023), 377–383
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/jetpl6888 https://www.mathnet.ru/rus/jetpl/v117/i5/p385
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