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Erschienen in:
1990 | OriginalPaper | Buchkapitel
The Electronic Structure of Crystalline Boron Carbide I: B12 Icosahedra and C-B-C Chains
verfasst von : A. C. Switendick
Erschienen in: The Physics and Chemistry of Carbides, Nitrides and Borides
Verlag: Springer Netherlands
Enthalten in: Professional Book Archive
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The one-electron energy levels of boron carbide, B13C2, consisting of B12 icosahedra and C-B-C chains have been calculated self-consistently. Calculations for B12 icosahedra without the chains and for C-B-C chains without the icosahedra were performed using the same crystal geometry for comparison. Charge density plots of the total charge densities and individual orbital densities are given to elucidate the nature of the interactions between the atoms of the icosahedra and chains.