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Conduction Mechanism in a Molecular Hydrogen Contact

K. S. Thygesen·K. W. Jacobsen
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Abstract

We present first principles calculations for the conductance of a hydrogen molecule bridging a pair of Pt electrodes. The transmission function has a wide plateau with T~1 which extends across the Fermi level and indicates the existence of a single, robust conductance channel with nearly perfect transmission. Through a detailed Wannier function analysis we show that the H2 bonding state is not involved in the transport and that the plateau forms due to strong hybridization between the H2 anti-bonding state and states on the adjacent Pt atoms. The Wannier functions furthermore allow us to derive a resonant-level model for the system with all parameters determined from the fully self-consistent Kohn-Sham Hamiltonian.

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K. S. Thygesen, K. W. Jacobsen. 2004-11-03. Conduction Mechanism in a Molecular Hydrogen Contact. https://doi.org/10.1103/physrevlett.94.036807

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