2008/03/19 by Justin P. Bergfield, Bergfield, J. P., Charles Stafford +1
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.0803.2756
openalex publication_date 2008/03/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate the linear and non-linear transport properties of a benzenedithiol molecule covalently bonded to two gold electrodes at room temperature, eliminating all free parameters by comparing the calculated thermopower and linear-conductance with experiment. The resulting `molecular diamond' structure exhibits experimentally observed many-body effects inaccessible to mean-field approaches.