A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2004; you can also visit the original URL.
The file type is
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 Fermidoi:10.1103/physrevb.64.115411 fatcat:n6lmrnxgwbbvpil3dkanveeahy