Abstract
The chemical reactivity descriptors, such as electronegativity, hardness and electrophilicity of major oxides computed from density functional theory are reported in this paper. These parameters are plotted within a fitness landscape diagram, showing that the principles of minimum electrophilicity (MEP) and maximum hardness (MHP) act as guides towards the region of higher stability. The diagrams indicate the trends and the parameters that control the evolution of natural rocks. Application of the principle S-bearing copper compounds shows the possible and preferred combinations of elements, that give rise to compounds observed during ore formation.
Density functional theory provides the chemical reactivity descriptors, (electronegativity, hardness and electrophilicity) of major oxides as observed in natural igneous rocks. They are plotted within a fitness landscape diagram, with the principles of minimum electrophilicity (MEP) and maximum hardness (MHP) as guides towards the region of higher stability. Natural rocks evolve within the three poles of silica (SiO2), alkalis (K2O and Na2O) and redox agent (Fe2O2). An application to S-bearing copper compounds is also presented.
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Dedicated to Prof. N Sathyamurthy on his 60th birthday
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DULEY, S., VIGNERESSE, JL. & CHATTARAJ, P.K. Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment# . J Chem Sci 124, 29–34 (2012). https://doi.org/10.1007/s12039-011-0187-z
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DOI: https://doi.org/10.1007/s12039-011-0187-z