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 (γ) have been computed for the bowls and cages having the same number of carbon atoms. The bowls have higher (γ) than their corresponding cages. The dependence of (γ) on the average pyrimidalized angle (Θ_p) and maximal length L can be deduced. Near cages, having one open window (C₇₂ isomers), are capped with C₆ to generate five isolated pentagon rule (IPR) isomers of C₇₈ fullerenes following a circumscribing algorithm. The (γ) values for the C₇₈'s and C₇₂′s are correlated with (Θ_p) and L. The change in (γ) from C₇₂′s to C₇₈′s are correlated with a local parameter like the capped angle (α).