# Conduction Mechanism in a Molecular Hydrogen Contact

Source: [Conduction Mechanism in a Molecular Hydrogen Contact](<https://www.sota2.com/research/paper/68fa268a2c2a3760193baef0>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T11:27:12.027Z

Authors: K. S. Thygesen, K. W. Jacobsen

Published: 2004-11-03T16:01:35.000Z

## 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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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/0411088>)

[PDF](<https://arxiv.org/pdf/cond-mat/0411088.pdf>)