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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

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