Regensburg 2010 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)
O 59.72: Poster
Mittwoch, 24. März 2010, 17:45–20:30, Poster B1
Ab initio investigation of surface adsorption phenomena: from pyridine gold complexes to larger system — Doreen Mollenhauer, Johannes Floß, •Elena Voloshina, and Beate Paulus — Institut für Chemie und Biochemie - Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany
The investigation of the adsorption of organic molecules on metal substrates plays an important role for the understanding of multivalent interactions. Due to the enhancement of the adsorption new architectures of multivalent molecules can appear on metal surfaces. Taking into account recent molecular electronic experiments involving molecules linked via N-heterocycles to gold electrodes and nanoclusters[1], pyridine derivates are seen to be interesting objects for theoretical studies. The interaction of the parent compound pyridine and some substituted derivates with a single gold atom has been investigated. Different quantum-chemical methods and basis sets have been used to find a reliable description. We plan to extend our studies to gold clusters, gold nanoparticles and para-linked pyridine derivates. The main purpose is to analyze the nature of multivalent bonding in comparison to monovalent interaction.
[1] M. J. Crossley and J. K. Prashar, Tetrahedron Lett. 38, 6751 (1997).