Abstract
Based on Strictly Localized Molecular Orbitals (SLMO) type calculations we propose an empirical formula for the calculation of net atomic charges in tetrahedrally bonded amorphous group IV elements. These charges are in a linear relationship with bond angle distortions involving first and second neighbours. The charge distributions show maxima or shoulders and the location of these can be related to the number of fivefold rings containing the same atoms. The results are compared to ab initio Hartree-Fock calculations.
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Dedicated to Prof. R. Gáspár on his 70th birthday
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Kugler, S., Náray-Szabó, G. Atomic charge distribution in fourfold coordinated amorphous materials. Carbon and silicon. Acta Physica Hungarica 70, 351–359 (1991). https://doi.org/10.1007/BF03054149
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DOI: https://doi.org/10.1007/BF03054149