Abstract
α-quartz and stishovite have been studied using a periodic ab-initio Hartree-Fock method in order to characterize the chemical nature of the Si-O bond and the way in which it changes with the coordination number of Si. Structural properties, including unit cell volume and c/a ratio have been optimized in order to evaluate the reliability of the method and the effect of the basis set. Density of states and electron charge density maps have been taken into account to investigate the electronic properties of the two systems and the rôle played by different orbitals. We also present comparisons with experimental X-ray emission data. The importance of d orbitals is stressed by our calculations, and a possible interpretation of the Si-O bond proposed. Quartz is found to be more covalent than stishovite.
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Nada, R., Catlow, C.R.A., Dovesi, R. et al. An ab-initio Hartree-Fock study of α-quartz and stishovite. Phys Chem Minerals 17, 353–362 (1990). https://doi.org/10.1007/BF00200131
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DOI: https://doi.org/10.1007/BF00200131