Electronic structure of fullerenes and fullerides: artificial atoms and their solids

The authors calculated the electronic structure of fullerenes, C60, C70, C76 and C84 by using the density-functional theory (DFT) or the realistic tight-binding model. C60K and C60Cl where K and Cl are trapped inside C60, are also studied. Results are discussed from the viewpoint of the fullerenes as 'artificial atoms', a spherical quantum system which one can modify and make use of to construct new materials. They also report the electronic structure of solid fullerenes: pristine FCC C60, FCC C60K, and FCC BC59 (one of the sixty C atoms in each C60 is replaced by B), and fullerides: KNC60(N=1-3) and C60Br (K and Br atoms are on the interstitial sites of the C60 lattice), obtained by the DFT.