J. Tersoff
Applied Surface Science
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.
J. Tersoff
Applied Surface Science
Ellen J. Yoffa, David Adler
Physical Review B
Eloisa Bentivegna
Big Data 2022
Mark W. Dowley
Solid State Communications