2004/12/31 by V. M. Garcia-Suarez, Víctor M. García‐Suárez, A. R. Rocha +9 · 2 citations
Chemical Engineering · Chemistry · Engineering · Physics and Astronomy · #Analytical Chemistry and Sensors #Antibonding molecular orbital #Atomic orbital #Charge (physics) #Chemistry #Condensed matter physics #Conductance #Crystallography #Electrochemical Analysis and Applications #Electrode #Materials science #Molecular Junctions and Nanostructures #Molecule #Physical chemistry #Physics #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.72.045437
published as Physical Review B 72, 045437 (2005) · 6 pages, 6 figures. Submitted to Phys. Rev. B
arxiv created 2005/04/29 · openalex publication_date 2005/07/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the electrodes is unstable for all distances between electrodes. In contrast, the configuration where the molecule bridges the electrodes is stable in a wide range of distances. In this last case the bonding state of the molecule does not hybridize with the leads and remains localized within the junction. As a result, this state does not transmit charge so that electronic transport is carried only through the antibonding state. This fact leads to conductances of 1G0 at most, where G0=2e2∕h. We indeed find that G is equal to 0.9 and 0.6G0 for Pt and Pd contacts, respectively.