Conduction Mechanism in a Molecular Hydrogen Contact

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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 Tapproximate to1 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 H-2 bonding state is not involved in the transport and that the plateau forms due to strong hybridization between the H-2 antibonding 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.
Original languageEnglish
JournalPhysical Review Letters
Volume94
Issue number3
Pages (from-to)036807
ISSN0031-9007
DOIs
Publication statusPublished - 2005

Bibliographical note

Copyright 2005 American Physical Society

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