- PII
- 10.31857/S0235010623030118-1
- DOI
- 10.31857/S0235010623030118
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume / Issue number 3
- Pages
- 241-249
- Abstract
- It shows a significant change in structurally sensitive properties in the experiment of modifying a melt (or glass) of the B2O3–Na2O system with lanthanum oxide La2O3 with the destruction of superstructural units when lanthanum atoms hit, since small additions of rare earth metal oxides lead to a significant change in the properties of alkali borate melts. Molecular models of some of the superstructural units, the structure and properties of which were calculated by semi-empirical quantum chemical methods with MNDO and PM7 parameters: as a result of the optimization procedure, both methods lead to models that are qualitatively close, but differ in bond lengths, and practically the same value of heat of formation. The superstructural unit of the considered type is preserved, while its characteristics change: the volume occupied by it increases, the newly formed bond is less strong and its ionic degree is greater.
- Keywords
- структурные фрагменты атом лантана молекулярные модели модифицирование надструктурные единицы модельный эксперимент
- Date of publication
- 17.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 13
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