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Inelastic scatterin...
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Fysik
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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