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Publication
Nano Letters
Paper
Understanding the variation of the electrostatic potential along a biased molecular wire
Abstract
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.