Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6
- 1 January 1999
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 4,p. 707-712
- https://doi.org/10.1039/a900471h
Abstract
An exhaustive search of C36H6 and symmetrical C36F6 isomers based on the cylindrical C36 fullerene predicts the same D3h 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.Keywords
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