Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Abstract

An exhaustive search of C₃₆H₆ and symmetrical C₃₆F₆ isomers based on the cylindrical C₃₆ fullerene predicts the same D_3h structure to have the lowest energy in each series. Some competitive structures of C₃₆H₆ have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C₃₆X₆ (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.