Preprint article ยท Journal article
Inelastic scattering in metal-H-2-metal junctions
We present first-principles calculations of the dI/dV characteristics of an H-2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentages at threshold voltages corresponding to the excitation energy of longitudinal vibrations of the H-2 molecule.
In the case of Pt electrodes, the transverse vibrations can mediate transport through otherwise nontransmitting Pt d channels leading to an increase in the differential conductance even though the hydrogen junction is characterized predominately by a single almost fully open transport channel. In the case of Au, the transverse modes do not affect the dI/dV because the Au d states are too far below the Fermi level.
A simple explanation of the first-principles results is given using scattering theory. Finally, we compare and discuss our results in relation to experimental data.
Language: | English |
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Year: | 2009 |
ISSN: | 1550235x , 10980121 and 01631829 |
Types: | Preprint article and Journal article |
DOI: | 10.1103/PhysRevB.79.235411 |
ORCIDs: | Thygesen, Kristian Sommer and Jacobsen, Karsten Wedel |