Theoretical studies on giant fullerenes and on endohedral fullerene complexes

Ab initio SCF, density functional, and semiempirical methods have been used to study selected topics from fullerene chemistry. These include the structural preferences and the stabilities of large icosahedral fullerenes (C-180, C-240, C-540, C-960), the mechanism of incorporating helium into C-60 to form the endohedral complex He@C-60, and the NMR chemical shifts of He-3 in endohedral complexes involving fullerenes of different sizes as well as C60H36. Our computational results are discussed in relation to other theoretical and experimental work.