Transmission eigenvalue distributions in highly conductive molecular junctions

• Justin P. Bergfield,
• Joshua D. Barr and
• Charles A. Stafford

Beilstein J. Nanotechnol. 2012, 3, 40–51, doi:10.3762/bjnano.3.5

• transmission eigenchannels into molecular resonances based on the isolated resonance approximation, which helps to illustrate the workings of our many-body theory, and facilitates unambiguous interpretation of transmission spectra. Conclusion: We confirm that Pt–benzene–Pt junctions have two dominant

• transmission channels, with only a small contribution from a third channel with τn << 1. In addition, we demonstrate that the isolated resonance approximation is extremely accurate and determine that transport occurs predominantly via the HOMO orbital in Pt–benzene–Pt junctions. Finally, we show that the

• transport occurs in a lead–molecule coupling regime where the charge carriers are both particle-like and wave-like simultaneously, requiring a many-body description. Keywords: benzene–platinum junction; effective-field theory; isolated-resonance approximation; lead–molecule interface; many-body theory