Understanding the variation of the electrostatic potential along a biased molecular wire

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 back-scattering and intra-wire screening affect the electrostatic potential along the wire. Substitution of a single atom in the wire can drastically change the potential distribution.

By: Norton D. Lang, Phaedon Avouris

Published in: Nano Letters, volume 3, (no 6), pages 737-40 in 2003

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