Conductance of a hydrogen molecule

J. Heurich; F. Pauly; J. C. Cuevas; W. Wenzel; Gerd Schoen

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Conductance of a hydrogen molecule

J. Heurich·F. Pauly·J. C. Cuevas·W. Wenzel·Gerd Schoen

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Abstract

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.

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J. Heurich, F. Pauly, J. C. Cuevas, W. Wenzel, Gerd Schoen. 2002-11-27. Conductance of a hydrogen molecule. https://arxiv.org/abs/cond-mat/0211635

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