Fullerene-based molecular nanobridges: A first-principles study

J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, J. A. Vergés
2001 Physical Review B (Condensed Matter)  
Building upon traditional quantum chemistry calculations, we have implemented an 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
more » ... level with respect to the molecular orbitals. Contrary to our expectations, ballistic transport seems to occur in this system.
doi:10.1103/physrevb.64.115411 fatcat:n6lmrnxgwbbvpil3dkanveeahy