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

• cross-conjugated molecules appears to be significantly more sensitive to perturbations than those observed in equivalent cyclic systems and this needs to be considered if such supernodes are required for molecular thermoelectric devices. Keywords: gDFTB; Hückel model; many-body effects; molecular

• gDFTB and many-body calculations, we find that the order of the interference feature in acyclic systems can be strongly dependent upon through-space terms and electron correlations. Methods Transport in a single-molecule junction is often described by using Green’s function approaches, where the elastic