Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors

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Vries, R.Y. de and Briels, W.J. and Feil, D. and Velde, G. te and Baerends, E.J. (1996) Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors. Canadian Journal of Chemistry, 76 (6). pp. 1054-1058. ISSN 0008-4042

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Abstract: 1990 Sakata and Sato applied the maximum entropy method (MEM) to a set of structure factors measured earlier by Saka and Kato with the Pendellösung method. They found the presence of non-nuclear attractors, i.e., maxima in the density between two bonded atoms. We applied the MEM to a limited set of Fourier data calculated from a known electron density distribution (EDD) of silicon. The EDD of silicon was calculated with the program ADF-BAND. This program performs electronic structure calculations, including periodicity, based on the density functional theory of Hohenberg and Kohn. No non-nuclear attractor between two bonded silicon atoms was observed in this density. Structure factors were calculated from this density and the same set of structure factors that was measured by Saka and Kato was used in the MEM analysis. The EDD obtained with the MEM shows the same non-nuclear attractors that were later obtained by Sakata and Sato. This means that the non-nuclear attractors in silicon are really an artefact of the MEM.
Item Type:Article
Copyright:© 1996 National Research Council Canada
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Science and Technology (TNW)
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Link to this item:http://purl.utwente.nl/publications/60871
Official URL:http://dx.doi.org/10.1139/v96-118
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