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Inelastic scattering in metal-H-2-metal junctions
University of Kalmar, School of Pure and Applied Natural Sciences.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no Article number: 235411Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 79, no Article number: 235411
National Category
Physical Sciences
Research subject
Natural Science, Physics
Identifiers
URN: urn:nbn:se:lnu:diva-2004DOI: 10.1103/PhysRevB.79.235411OAI: oai:DiVA.org:lnu-2004DiVA, id: diva2:309052
Available from: 2010-04-06 Created: 2010-04-06 Last updated: 2017-12-12Bibliographically approved

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Paulsson, Magnus

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