The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation

Physics – Chemical Physics

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

8 pages, 5 figures, RevTeX4

Scientific paper

10.1063/1.1539863

We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the molecular junction, the potential is shown to be poorly screened, dropping mostly along the entire molecule. In addition, we observe pronounced Friedel oscillations that can be related to the breaking of electron-hole symmetry. Our results are in semi-quantitative agreement with recent state-of-the-art ab initio calculations and point to the need of a three-dimensional treatment to properly capture the behavior of the electrostatic potential. Based on these results, current-voltage curves are calculated within the Landauer formalism. It is shown that Coulomb interaction partially compensates the localization of the charges induced by the electric field and consequently tends to suppress zones of negative differential resistance.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The electrostatic potential profile along a biased molecular wire: A model quantum mechanical calculation will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-367057

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.