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Seminar of the LHEP (MIPT) theory group
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Driving forces of the formation of chemical compounds A. R. Oganov Skolkovo Institute of Science and Technology |
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Abstract: Why do elements form chemical compounds? What factors determine their stability and reactivity? Traditional concepts of electronegativity and acid-base interactions provide only approximate answers to these questions, leaving many anomalies unexplained, such as the lack of stable compounds in many systems (e.g., Pb-C) or the unusual behavior of substances under high pressures. This report will examine three key studies proposing new approaches to understanding chemical stability: (1) Electronegativity at high pressures. We have developed the first physically grounded scale of electronegativity and chemical hardness of elements under high-pressure conditions. This required modifying the classical Mulliken definition (applicable only under normal conditions) and allowed us to explain anomalies in high-pressure chemistry, as well as predict new effects [1]. (2) A universal model for predicting compound stability. A simple yet effective model was developed to assess the possibility of forming stable compounds from given elements. The model uses two parameters: Pauling's classical electronegativity (X) and an additional parameter — the "chemical mismatch parameter" (Y). Being an extreme simplification of the Miedema model, this approach demonstrates high predictive accuracy and versatility and has been used to solve practical problems [2]. References [1] Dong, X., Oganov, A.R., et al. (2022). Proc. Natl. Acad. Sci. 119, e2117416119. [2] Oganov, A.R., Kostenko, M.G. (2026). Nature Communications 17, 929. |
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