A comparative study of the static third-order polarizabilities of bowl/non-cage to cage structures: a structure-property correlation study

The average static third-order polarizabilities (gamma) have been computed for the bowls and cages having the same number of carbon atoms. The bowls h ave higher (gamma) than their corresponding cages. The dependence of (gamma ) on the average pyrimidalized angle (Theta(p)) and maximal length L can be deduced. Near cages, having one open window (C-72 isomers), are capped wit h C-6 to generate five isolated pentagon rule (IPR) isomers of C-78 fullere nes following a circumscribing algorithm. The (gamma) values for the C-78's and C-72's are correlated with (Theta(p)) and L. The change in (gamma) fro m C-72's to C-78'S are correlated with a local parameter like the capped an gle (alpha).