Inelastic Current−Voltage Characteristics of Atomic and Molecular Junctions
Abstract
We report first-principles calculations of the inelastic current−voltage (I−V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I−V curves appear in correspondence to the normal modes of the structures. Due to the quasi-one-dimensional nature of these systems, specific modes with large longitudinal components dominate the inelastic I−V curves. In the case of the gold point contact, our results are in good agreement with recent experimental data. For the molecular junction, we find that the inelastic I−V curves are quite sensitive to the structure of the contact between the molecule and the electrodes, thus providing a powerful tool to extract the bonding geometry in molecular wires.
Additional Information
© 2004 American Chemical Society. Received 14 June 2004. Published online 10 August 2004. Published in print 1 September 2004. We acknowledge support from the NSF Grant Nos. DMR-01-02277 and DMR-01-33075, and Carilion Biomedical Institute. Acknowledgment is also made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this research. One of us (M.Z.) acknowledges partial support from an NSF Graduate Fellowship.Additional details
- Eprint ID
- 79828
- DOI
- 10.1021/nl0490927
- Resolver ID
- CaltechAUTHORS:20170807-071415620
- DMR-01-02277
- NSF
- DMR-01-33075
- NSF
- Carilion Biomedical Institute
- American Chemical Society Petroleum Research Fund
- NSF Graduate Research Fellowship
- Created
-
2017-08-07Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field