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

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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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Copyright (c) 2023 Р.А. Сакович, А.Ю. Шаулов