Inelastic Current−Voltage Characteristics of Atomic and Molecular Junctions
Author(s):
Yu-Chang Chen, Michael Zwolak, Massimiliano Di Ventra
Journal:
Nano Letters
Year:
2004
Volume:
4
Pages
1709-1712
DOI:
10.1021/nl0490927
Abstract:
We report first-principles calculations of the inelastic current−voltage (I−V) characteristics of a gold point contact and a molecular junctionin the nonresonant regime. Discontinuities in theI−Vcurves appear in correspondence to the normal modes of the structures. Due to thequasi-one-dimensional nature of these systems, specific modes with large longitudinal components dominate the inelasticI−Vcurves. In thecase of the gold point contact, our results are in good agreement with recent experimental data. For the molecular junction, we find that theinelasticI−Vcurves are quite sensitive to the structure of the contact between the molecule and the electrodes, thus providing a powerful toolto extract the bonding geometry in molecular wires