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 are as important in determining conductance as itself.
- Received 27 July 2007
DOI:https://doi.org/10.1103/PhysRevB.77.115326
©2008 American Physical Society