ELECTRIC AND MAGNETIC-PROPERTIES OF THE AROMATIC 60-CARBON CAGE

We report the use of large supercomputer resources to perform the first ab initio calculations on the polarisability and magnetisability of C60 and its smaller analogue C20 2+. It is found that both molecules have the high polarisability characteristic of π systems and the diamagnetic magnetisability typical of aromatic molecules. Insofar as it is possible to extrapolate to the basis-set limit, the calculations predict net diamagnetism for the clusters, and a diamagnetic effect on the NMR chemical shift of an encapsulated atom. © 1990.