Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Thomas Heine, Patrick W. Fowler, Kevin M. Rogers, Gotthard Seifert

Research output: Contribution to journalArticle

27 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)707-711
Number of pages5
JournalJournal of the Chemical Society. Perkin Transactions 2
Issue number4
Publication statusPublished - 1999 Apr 1

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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