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 C202+. 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.
Electric and magnetic properties of the aromatic sixty-carbon cage / Pw, Fowler; Lazzeretti, Paolo; Zanasi, Roberto. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 165:(1990), pp. 79-86.
Electric and magnetic properties of the aromatic sixty-carbon cage
LAZZERETTI, Paolo;
1990
Abstract
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 C202+. 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.
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