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 language | English |
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Pages (from-to) | 318-324 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 282 |
Issue number | 3-4 |
DOIs | |
State | Published - 16 Jan 1998 |