Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

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Velders, G.J.M. and Feil, D. (1989) Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results. Acta crystallographica Section B: Structural science, 45 . pp. 359-364. ISSN 0108-7681

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Abstract:Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calculated and X-ray values of the bond in the crystal and found to be in good agreement. Using Hirshfeld's method for charge partitioning, a central Si atom was isolated and used for building a crystal. The corresponding structure factors agree very well (R < 0.14%) with experimental ones obtained by the Pendellosung method.
Item Type:Article
Copyright:© 1989 The International Union of Crystallography
Link to this item:http://purl.utwente.nl/publications/59220
Official URL:http://dx.doi.org/10.1107/S0108768189003782
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