Calculation of the Electron Density Distribution in Silicon by the Density-Functional Method. Comparison with X-ray Results
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چکیده
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 Pendell6sung method.
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تاریخ انتشار 1989