| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9578467 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Thorsten Hansen, Thomas Bondo Pedersen, Kurt V. Mikkelsen,