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We present a theoretical study of the conductance and thermopower ofsingle-molecule junctions based on C60 and C60-terminated molecules. We firstanalyze the transport properties of gold-C60-gold junctions and show that thesejunctions can be highly conductive (with conductances above 0.1G0, where G0 isthe quantum of conductance). Moreover, we find that the thermopower in thesejunctions is negative due to the fact that the LUMO dominates the chargetransport, and its magnitude can reach several tens of micro-V/K, depending onthe contact geometry. On the other hand, we study the suitability of C60 as ananchoring group in single-molecule junctions. For this purpose, we analyze thetransport through several dumbbell derivatives using C60 as anchors, and wecompare the results with those obtained with thiol and amine groups. Ourresults show that the conductance of C60-terminated molecules is rathersensitive to the binding geometry. Moreover, the conductance of the moleculesis typically reduced by the presence of the C60 anchors, which in turn makesthe junctions more sensitive to the functionalization of the molecular corewith appropriate side groups.

Theoretical study of the charge transport through C60-based single-molecule junctions