O.F. Schirmer, W. Berlinger, et al.
Solid State Communications
We present first principles calculations of the electronic structure, conductance, and electrostatic potential profile of a biased molecular wire. Metal-molecule charge transfer, bias-induced polarization of the wire, electron backscattering, and intrawire screening affect the electrostatic potential along the wire. Substituting a single atom in the wire can drastically change the potential distribution.