Conductance of a hydrogen molecule

Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density functional calculations explaining these experimental findings. We s...

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Bibliographic Details
Published in:arXiv.org 2002-11
Main Authors: Heurich, J, Pauly, F, Cuevas, J C, Wenzel, W, Schoen, Gerd
Format: Article
Language:English
Subjects:
Bonding strength
Charge transfer
Molecular orbitals
Resistance
Online Access:Get full text
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Summary:Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density functional calculations explaining these experimental findings. We show that the symmetry of the molecular orbitals selects a single conduction channel. The transmission of this channel is close to unity due to a combination of the charge transfer between hydrogen and the Pt contacts and the strong hybridization between the bonding state of the molecule and the d-band of the Pt leads.
ISSN:2331-8422