Dresden 2006 – wissenschaftliches Programm
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TT: Tiefe Temperaturen
TT 9: Transport: Nanoelectronics III - Molecular Electronics
TT 9.11: Vortrag
Montag, 27. März 2006, 16:45–17:00, HSZ 304
Conjugation effects in transport through single-molecule junctions - a theoretical study — •Fabian Pauly1, J. K. Viljas1, J. C. Cuevas1,2,3, and Gerd Schön1,3 — 1Institut für Theoretische Festkörperphysik, Universität Karlsruhe — 2Departamento de Física Teórica de la Materia Condensada C-V, Universidad Autónoma de Madrid — 3Forschungszentrum Karlsruhe, Institut für Nanotechnologie
Electrical conduction through molecules depends critically on the delocalization of the molecular electronic orbitals and their connection to the leads. Thiolated conjugated molecules are therefore considered good candidates for molecular conductors [1]. Inspired by the recent synthesis of molecules [2] we investigate theoretically the electronic transport through a series of organic molecules, in which the conjugated π-system has either been stabilized or broken by the use of side groups. For the analysis, we use our newly developed transport program based on the DFT quantum chemistry software TURBOMOLE [3].
[1] C. Joachim, J.K. Gimzewski, A. Aviram, Nature 408, 541-548 (2000)
[2] M. Elbing, PhD Thesis, FZ Karlsruhe (2005)
[3] K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Letters 242, 652 (1995)