Abstract
Using a first-principles scattering-state approach, transport properties of molecular hydrogen in Pd and Pt junctions are computed, revealing a dramatic reduction in conductance when replacing Pt with Pd contacts. This decrease originates from a change in conduction mechanism, from ballistic transport in Pt junctions to off-resonance tunneling in Pd junctions. Our findings also indicate that lead atoms in contact with H2 are as important in determining conductance as H2 itself.
Original language | English |
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Article number | 115326 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 77 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2008 Mar 17 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics