Supporting Information for Transmission eigenvalue distributions in highly conductive molecular junctions

Here we investigate the origin of the width of the Pt–benzene–Pt transport distributions by considering transport ensembles generated (a) by using a fixed-bonding configuration but varying the Pt surfaces only, or (b) with a fixed Pt surface but varying the bonding configurations only. In the first ensemble, each lead was assigned the average bonding configuration, found by averaging Γα over the ensemble, and the ensemble was constructed by varying over all Pt crystal planes, where −5.84 eV ≤ μPt ≤ 5.12 eV [1]. In the second ensemble the average Pt surface (μPt = −5.48 eV) was chosen from the work function range and the ensemble was generated by varying the bonding configurations as described in the main text. The calculated transmission eigenvalue distribution for an ensemble of Pt–benzene–Pt junctions, found by varying only the Pt surface, is shown in Figure 1a. Γα for each lead is given by 〈Γα〉, which is the tunneling-width matrix averaged over the 2000 bonding configurations used in the