Electronic Structures of Fullerenes and Fullerides
We report the electronic structures of Cho cluster, solid C60, K3 C60, and C60 Br obtained by the density-functional theory. The C60 cluster has a closed shell electronic structure with relatively large energy gap, and solid C60 becomes a semiconductor. K3 C60 is found to be an exotic ionic metal and have high density of states at the Fermi energy, which seems responsible for the observed superconductivity. On the other hand, the high electronegativity of C60 prevents hole injection in the valence band and instead the midgap state consisting of Br 4p state appears in C60Br.
KeywordsHigh Electronegativity Antibonding State Tetrahedral Interstitial Site Calculated Electronic Structure Midgap State
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