Fullerene-based molecular nanobridges: A first-principles study

Abstract

Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules connected in various ways to Al electrodes characterized at the atomic level. Central to a correct estimate of the electrical current is a precise knowledge of the local charge transfer between molecule and metal which, in turn, guarantees the correct positioning of the Fermi level with respect to the molecular orbitals. Contrary to our expectations, ballistic transport seems to occur in this system.