It has been demonstrated that the single-molecule transport properties of fullerene C can be modulated by encapsulating endohedral species, i.e. Li and HO, which exhibit different degrees of van der Waals interactions with the C cage. Single-molecule junctions were prepared between the gaps of Au electrodes using a break junction technique. Encapsulation of HO inside the cage caused a slight decrease in the electronic conductivity relative to that of pristine C. This is in sharp contrast to Li encapsulation, which results in a twofold-to-fourfold increase in the conductivity. The electronic couplings between the C cage and the Au electrodes were weakly dependent on the endohedral species in the cage, though the molecular orbital energy levels were remarkably modulated upon encapsulation.
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