2004/01/03 by Kamil Walczak, Walczak, Kamil
Chemistry · Engineering · Physics and Astronomy · #Electrochemical Analysis and Applications #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies #cond-mat.mes-hall
paper · pdf · doi:10.48550/arxiv.cond-mat/0401019
5 pages, 4 figures, submitted to Acta Phys. Pol. A
arxiv created 2004/01/03 · openalex publication_date 2004/01/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described by a simple Huckel-like model (with non-orthogonal basis set of atomic orbitals), while the coupling to the electrodes is treated through the use of Newns-Anderson chemisorption theory (constant density of states within energy bandwidth). Transport characteristics (current-voltage and conductance-voltage) are calculated from the transmission function in the standard Landauer formulation. The essential question of quantum interference is discussed in detail. The results have shown a striking variation of transport properties of the device depending on the character of molecular binding to the electrodes.