Conduction Mechanism in a Molecular Hydrogen Contact

TL;DR

This study uses first principles calculations to analyze the conductance of a hydrogen molecule between platinum electrodes, revealing a robust single conductance channel due to hybridization effects.

Contribution

It provides a detailed Wannier function analysis and a resonant-level model explaining the conductance mechanism in hydrogen molecular junctions.

Findings

Conductance plateau with T~1 indicates a single, robust channel.

H2 bonding state is not involved in transport.

Strong hybridization between H2 anti-bonding state and Pt states drives conductance.

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.