Design and first-principles study of a fullerence 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 C-82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of C-82 isomers and the C-82 extended molecules. The calculated results show that the C-82-C-2(3) isomer and the C-82 extended molecule with C-82-C-2 nu isomer are most stable. For the all-carbon hybrid system consisting of C-82-C-2 nu 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 C-82 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.