ELECTRONIC STRUCTURE OFSi20FULLERENE AND SOLIDSi20

Susumu Saito
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Susumu Saito: Department of Physics, Tokyo Institute of Technology, 2–12–1 Oh-okayama, Meguro-ku, Tokyo 152, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 721-728

Abstract: The electronic structure of the dodecahedralSi20fullerene obtained in the density-functional theory is discussed. In addition, theSi46lattice, which is known to be the real geometry of theSiatoms when crystallized with metal atoms, is pointed out to be essentially solidSi20, and its geometrical and electronic properties are also discussed. The novel pentagonal bond network in these materials is found to have strong influence on their electronic structure. In the case ofNa2Ba6Si46, which is the ideal phase of superconducting-doped solidSi20, the high Fermi-level density of states due to the hybridization between the Ba states and theSi46conduction-band states is considered to be important for the observed superconductivity.

Date: 1996
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DOI: 10.1142/S0218625X96001303

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