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Initial Stages of the Formation of the Supramolecular Structure of Ca and Mg Oxides
- Authors: Sakovich R.A.1, Shaulov A.Y.1
-
Affiliations:
- Semenov Institute of Chemical Physics, Russian Academy of Sciences
- Issue: Vol 68, No 8 (2023)
- Pages: 1077-1082
- Section: ТЕОРЕТИЧЕСКАЯ НЕОРГАНИЧЕСКАЯ ХИМИЯ
- URL: https://rjonco.com/0044-457X/article/view/665212
- DOI: https://doi.org/10.31857/S0044457X22601729
- EDN: https://elibrary.ru/MKVATI
- ID: 665212
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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.
About the authors
R. A. Sakovich
Semenov Institute of Chemical Physics, Russian Academy of Sciences
Email: ajushaulov@yandex.ru
119334, Moscow, Russia
A. Yu. Shaulov
Semenov Institute of Chemical Physics, Russian Academy of Sciences
Author for correspondence.
Email: ajushaulov@yandex.ru
119334, Moscow, Russia
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