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Polarizabilities of Fullerenes C20 Through C240 from Atom Monopole-Dipole Interaction Theory

B. Shanker
J. Applequist
Journal / Anthology

Journal of Physical Chemistry
Year: 1994
Volume: 98
Page range: 6486-6489

The linear uniform field electric dipole polarizability tensors of 46 fullerenes in the range C20 through C240 are calculated by the Olson-Sundberg atom monopole-dipole interaction (AMDI) theory, using the monopole and dipole polarizabilities of the carbon atom found previously to fit polarizability tensors of aromatic hydrocarbons. The structures are taken to be those predicted by Zhange and co-workers by molecular dynamics energy optimization. The isotropic mean polarizabilities calculated for C60 and C70 are comparable to experimental data from solid film studies and to quantum mechanical calculations. Polarizability tensors are also calculated for conducting ellipsoidal shells which have the same moment of inertia tensor as the corresponding fullerness. These are substantially smaller than the AMDI polarizabilities for the smaller fullerness, but the two calculations tend to converge for the larger molecules.

*Science > Chemistry