Inelastic scattering in metal-H-2-metal junctions

I. S. Kristensen, Magnus Paulsson, Kristian Sommer Thygesen, Karsten Wedel Jacobsen

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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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Issue number23
Pages (from-to)235411
Publication statusPublished - 2009

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Copyright 2009 American Physical Society




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