Abstract
The structures and the relative stabilities of the directly-linked fullerene dimer C120 and of oxygen-bridged dimers of C120O and C120O2 are systematically investigated via density-functionaltheory calculations. The structures of each dimer are identified as C120(D2h), C120O(C2v), and C120O2(C2v(I)) by comparing the total energies of geometric isomers. From dissociation-energybarrier calculations, bridged dimers are more stable than directly-linked dimers. We find that the C120 and the C120O dimers will dissociate into two fullerene units while the C120O2 dimer remains at a certain energy range between 1.68 eV and 3.37 eV. Our theoretical results agree with the experimental data [J. Phys. Chem. B 110, 16979 (2006)].
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