Conduction Mechanism in a Molecular Hydrogen Contact

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.