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

• utilize an effective-field theory of interacting π-electrons to accurately model the electrostatic influence of the leads, and we develop an ab initio tunneling model to describe the details of the lead–molecule bonding over an ensemble of junction geometries. We also develop a simple decomposition of

• 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

• , in junctions where the π-electrons bind directly to the metal electrodes [4], the lead–molecule coupling may be so strong that the molecule itself is significantly altered, necessitating a more fundamental molecular model. In this work, we utilize an effective field theory of interacting π-electrons