Berlin 2005 – scientific programme
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O: Oberflächenphysik
O 2: Organische Dünnschichten I
O 2.7: Talk
Friday, March 4, 2005, 12:15–12:30, TU EB301
Ab-initio investigation of organic molecules on metal surfaces:3-nitrothiophen/selenophen/tellurophen on Cu(110) — •Azadeh Farahzadi1,2, Nicolae Atodiresei1, Stefan Blügel1, and Kurt Schroeder1 — 1Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich — 2I.Physikalisches Institut, RWTH-Aachen Sommmerfeldstraße 14, 52074
The future of nanoelectronics may consist in hybrid structures build of organic molecules and inorganic materials. The interesting family of five-member heterocycles which includes thiophen/selenophen/tellurophen rings, plays an important role in constructing the charge carrier polymers. Based on the density functional theory (DFT) in the generalized gradient approximation (GGA), we have optimized the geometric structure of the single molecules, 3-nitrothiophen/selenophene/tellurophen and the dense-packed structure ((2×1) unit cell) of these molecules on the Cu(110) surface. In the stable configuration the molecules sit perpendicular to the surface with the nitro group (−NO2) along the [110] direction. In the gas phase the single molecules have a planar geometry but the adsorption of the molecules breaks this planarity. We discuss the electronic structure and the binding energy of the molecule at the surface. The calculations have been carried out using the PAW-method EStCoMPP.