Fullerene-based molecular nanobridges: A first-principles study - art. no.115411

Building upon traditional quantum-chemistry calculations, we have implement ed an ab initio method to study the electrical transport in nanocontacts. W e illustrate our technique calculating the conductance of C-60 molecules co nnected in various ways to Al electrodes characterized at the atomic level. Central to a correct estimate of the electrical current is a precise knowl edge 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 seem s to occur in this system.