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

• multichannel SMJs is a probe of both the bonding properties at the lead–molecule interface and of the molecular symmetry. Results: We use a many-body theory that properly describes the complementary wave–particle nature of the electron to investigate transport in an ensemble of Pt–benzene–Pt junctions. We

• 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

• 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

When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

• Gemma C. Solomon,
• Justin P. Bergfield,
• Charles A. Stafford and
• Mark A. Ratner

Beilstein J. Nanotechnol. 2011, 2, 862–871, doi:10.3762/bjnano.2.95

• . Here we investigate the effect of these small terms using different Hamiltonian models with Hückel, gDFTB and many-body theory to calculate the transport through several single-molecule junctions, finding that terms that are generally thought to only slightly perturb the transport instead produce

• we have seen, even weak through-space tunneling interactions in molecules composed of multiple cross-conjugated units can lift the degeneracy of the supernode predicted by Hückel theory. In this section, we use the MDE many-body theory [23] to investigate the effect of charge–charge correlations on

• the transport. The transmission spectra through the π-orbitals of 1cc, 2cc and 2ccs based junctions calculated by using the MDE many-body theory (using the Hamiltonian of Equation 10) are shown in Figure 9, and no supernodes are observed. Qualitatively, the splitting of the central supernode in the