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

Author: Lin Ying-Ting   Mishra Rama K.   Lee Shyi-Long  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.97, Iss.8, 1999-10, pp. : 987-991

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Abstract

The average static third-order polarizabilities < gamma> have been computed for the bowls and cages having the same number of carbon atoms. The bowls have 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 (C72 isomers), are capped with C6 to generate five isolated pentagon rule (IPR) isomers of C78 fullerenes following a circumscribing algorithm. The < gamma> values for the C78's and C72's are correlated with < Theta p> and L . The change in < gamma> from C72's to C78's are correlated with a local parameter like the capped angle (alpha).