Design and First-principles Study of a Fullerene Molecular Device

By using open-ended armchair （6, 6） single-wall carbon nanotubes as electrodes, we investigate the electron transport properties of an all-carbon molecular junction based on the C82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of the Cs2 isomers and the C82 extended molecules. The calculated results show that the C82 -C2 （3） isomer and the C82 extended molecule with C82-C2 isomer are most stable. For the all-carbon hybrid system consisting of C82-C2 extended molecules, it is shown that the Landauer conductance can be tuned over several orders of magnitude both by changing the distance between two electrodes and by changing the orientation of the C82 molecule or rotating one of the tubes around the symmetry axis of the system at a fixed distance. Also, we find the most stable distance between two electrodes from the total energy curve. This fact could make this all-carbon molecular system a possible candidate for a nanoelectronic switch. Moreover, we interpret the conductance mechanism for such a molecular device.