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

G.J.M. Velders, D. Feil

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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.
    Original languageEnglish
    Pages (from-to)359-364
    JournalActa crystallographica. Section B: Structural science
    Volume45
    DOIs
    Publication statusPublished - 1989

    Keywords

    • IR-59220

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