Design and First-principles Study of a Fullerene Molecular Device

Abstract

By using open-ended armchair (6, 6) single-wall carbon nanotubesas electrodes, we investigate the electron transportproperties of an all-carbon molecular junction based on the C82molecule. We find the most stable system among differentisomers by performing structural optimization calculations of theC82 isomers and the C82 extended molecules. Thecalculated results show that the C82–C2(3) isomer andthe C82 extended molecule with C82–C2v isomer aremost stable. For the all-carbon hybrid system consisting ofC82–C2v extended molecules, it is shown that theLandauer conductance can be tuned over several orders of magnitude bothby changing the distance between two electrodes and by changing theorientation of the C82 molecule or rotating one of the tubesaround the symmetry axis of the system at a fixed distance. Also, wefind the most stable distance between two electrodes from the totalenergy curve. This fact could make this all-carbon molecular system apossible candidate for a nanoelectronic switch. Moreover, we interpretthe conductance mechanism for such a molecular device.