Is a 1.90 Å C-C bond length in polymeric fullerides possible?

Cheol Ho Choi, Miklos Kertesz

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The very long C-C intrafullerene bond distance of rlong=1.90(15) Å in RbC60 polymeric fulleride observed by Stephens et al. is unprecedented. Large scale full geometry optimizations using non-local density functional theory on C120, C1202-, C1206-, as well as on the model dinaphthalene dimer were performed in exploring the potential energy surface along the long C-C bond in question. For neutral C120, rlong should be close to 1.61 Å, a value that is in agreement with the experimental value for the C120 buckyball dimer and is close to the lower limit of the Stephens C-C value.

Original languageEnglish
Pages (from-to)318-324
Number of pages7
JournalChemical Physics Letters
Volume282
Issue number3-4
DOIs
StatePublished - 16 Jan 1998

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