Affiliation:
1. Semenov Institute of Chemical Physics, Russian Academy of Sciences
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.
Publisher
The Russian Academy of Sciences
Reference33 articles.
1. Edmonds J.A., Freund P., Dooley J.J. // Greenhouse Gas Control Technologies. 2001. P. 46.
2. Juan Pablo Mojica-Sánchez, Tania Isabel Zarate-López, José Manuel Flores-Álvarez et al. // Phys. Chem. Chem. Phys. 2019. https://doi.org/10.1039/c9cp05075b
3. Гаркушин И.К., Лаврентьева О.В., Штеренберг А.М. // Физика и химия стекла. 2023. Т. 49. № 2. С. 148. https://doi.org/10.31857/S0132665122100109
4. Gu Guoxuan, Li Sheng, Liu Xin et al. // Ceramics-Silikáty. 2022. V. 66. P. 480. https://doi.org/10.13168/cs.2022.0044480
5. Utamapanya S., Klabunde K.J., Schlup J.R. // Chem. Materials. 1991. V. 3. P. 175.