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<p>Since Linus Pauling developed the concept of electronegativity, various heuristic&#xa0; models have been developed to estimate the capability of chemical elements to form stable compounds. All these models including well-known Miedema’s models were believed to be applicable to particular classes of compounds and to require substantial increase of complexity to be applied more generally. Here we demonstrate that basic chemical trends in stability of all possible binary systems are well described by a simple chemical model where each element is characterized by just two numbers – electronegativity <i>X</i> and chemical mismatch parameter <i>Y</i>. These parameters were determined for the elements from a large number of theoretical enthalpies of formation, and were found to display strong periodicity and to correlate with Pauling's electronegativity and valence electron density. The proposed two-parameter chemical model explains a number of anomalies found in chemical behavior of elements. In particular, it shows why active electropositive alkali and alkaline earth metals do not react with most elements, in contrast to inert noble metals (which do form stable binary compounds with most elements).</p>

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Simple electronegativity-based model for predicting formation of stable compounds across the periodic table

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  • 发表日期：

    2025年12月20日

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  • Artem R. Oganov,
  • Maksim G. Kostenko

摘要

Since Linus Pauling developed the concept of electronegativity, various heuristic  models have been developed to estimate the capability of chemical elements to form stable compounds. All these models including well-known Miedema’s models were believed to be applicable to particular classes of compounds and to require substantial increase of complexity to be applied more generally. Here we demonstrate that basic chemical trends in stability of all possible binary systems are well described by a simple chemical model where each element is characterized by just two numbers – electronegativity X and chemical mismatch parameter Y. These parameters were determined for the elements from a large number of theoretical enthalpies of formation, and were found to display strong periodicity and to correlate with Pauling's electronegativity and valence electron density. The proposed two-parameter chemical model explains a number of anomalies found in chemical behavior of elements. In particular, it shows why active electropositive alkali and alkaline earth metals do not react with most elements, in contrast to inert noble metals (which do form stable binary compounds with most elements).