The results of quantum-chemical modeling of the interaction energy of an interlayer cation with the crystal structure of illite, which does not contain water molecules, are presented. It is shown that the binding energy of a single ion Li+, Rb+, and Cs+ within the working cell changes by the amount 5 eV for Li+, 25 eV for Rb+, and 110 eV for Cs+. Potential wells of the binding energy between an interlayer ion and illite are observed in the working cell. The Li+ potential wells touch and are oriented along the line connecting the Al atoms. The potential wells of the interlayer ions Rb+ and Cs+ are spatially limited. Li+, Rb+, and Cs+ ions cannot diffuse in a dry illite crystallite.
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Translated from Atomnaya Énergiya, Vol. 131, No. 7, pp. 25–29, July, 2012.
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Myshkin, V.F., Cailun, W., Tuksov, I.V. et al. Cation Diffusion in a Crystallite of Mineral Illite. At Energy 131, 22–26 (2021). https://doi.org/10.1007/s10512-022-00831-1
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DOI: https://doi.org/10.1007/s10512-022-00831-1