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Initial Stages of the Formation of the Supramolecular Structure of Ca and Mg Oxides

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

The optimal geometries of (CaO)n and (MgO)n clusters at n = 2–30 have been found and the enthalpies of formation of 1D, 2D, and 3D structures have been determined using quantum-chemical DFT calculations. The calculation demonstrates that the formation of linear chains of Ca and Mg oxides practically does not occur, while the formation of two-dimensional (tiled) and three-dimensional (cubic) structures proceeds with a large release of energy. The competing process of formation of molecular rods consisting of planar six-membered rings (MO)3 has been considered, and it has been shown to proceed not through the stage of preliminary formation of six-membered rings, but directly from monomer units.

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Funding

The work was carried out within the framework of the State assignment of the Ministry of Science and Education of the Russian Federation (subject FFZE-2022-0010, GZ no. 122040400099-5, AAAA-A20-120030590042-8).

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Authors and Affiliations

  1. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 119334, Moscow, Russia

    R. A. Sakovich & A. Yu. Shaulov

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  1. R. A. Sakovich
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  2. A. Yu. Shaulov
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Correspondence to A. Yu. Shaulov.

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The authors declare no conflicts of interest.

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Translated by G. Kirakosyan

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Sakovich, R.A., Shaulov, A.Y. Initial Stages of the Formation of the Supramolecular Structure of Ca and Mg Oxides. Russ. J. Inorg. Chem. 68, 1013–1018 (2023). https://doi.org/10.1134/S0036023623601265

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  • DOI: https://doi.org/10.1134/S0036023623601265

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