Dithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study

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dc.creatorLi, Zhenyu
dc.creatorKosov, D. S.
dc.date2007-02-27
dc.date.accessioned2026-07-07T07:49:00Z
dc.date.available2026-07-07T07:49:00Z
dc.descriptionRecent experimental realization [J. Am. Chem. Soc., 127 (2005) 7328] of various dithiocarbamate self assembly on gold surface opens the possibility for use of dithiocarbamate linkers to anchor molecular wires to gold electrodes. In this paper, we explore this hypothesis computationally. We computed the electron transport properties of 4,4'-bipyridine (BP), 4,4'-bipyridinium-1,1'-bis(carbodithioate) (BPBC), 4-(4'-pyridyl)-peridium-1-carbodithioate (BPC) molecule junctions based on the density functional theory and non-equilibrium Green's functions. We demonstrated that the stronger molecule-electrode coupling associated with the conjugated dithiocarbamate linker broadens transmission resonances near the Fermi energy. The broadening effect along with the extension of the $π$ conjugation from the molecule to the gold electrodes lead to enhanced electrical conductance for BPBC molecule. The conductance enhancement factor is as large as 25 at applied voltage bias 1.0 V. Rectification behavior is predicted for BPC molecular wire junction, which has the asymmetric anchoring groups.
dc.identifierhttps://arxiv.org/abs/cond-mat/0702623
dc.identifierhttp://arxiv.org/abs/cond-mat/0702623
dc.identifierJ. Phys. Chem. B, 110 (20), 9893-9898, 2006
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/124698
dc.subjectMaterials Science
dc.subjectMesoscale and Nanoscale Physics
dc.titleDithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study
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