Electronic transport through C_(60) molecules

摘要

Building upon traditional ab initio quantum chemistry calculations, we present a theoretical study of the transport properties of C_(60) molecules connected in realistic ways to Al metallic electrodes. A Green function technique that combines standard density functional calculations with an effective tight-binding model allows us to calculate the ab initio electrical transport properties of the fullerenes in contact with the electrodes. Our results are relevant for the correct interpretation of scanning tunnelling microscope visualization of these and related molecules adsorbed on different substrates as well as for predicting the electrical conduction properties of molecular devices currently under study.