Berlin 2005 – scientific programme

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O: Oberflächenphysik

O 2: Organische Dünnschichten I

O 2.5: Talk

Friday, March 4, 2005, 11:45–12:00, TU EB301

Periodical density functional theory study of the bonding of aromatic organic molecules containing carboxylate group on metal surfaces — •Nicolae Atodiresei, Azadeh Farahzadi, Kurt Schroeder, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

The family of five-membered heterocycles and its derivates is of basic importance in chemistry and physics. Much work is now undertaken in molecular self-assembly experiments which lead to oriented growth of organic films. We study the structure of adsorbed carboxylic acids containing furan, thiophene, selenophene and tellurophene aromatic rings in a (2x1) cell on Cu(110) surface by ab initio calculations. In the stable configuration the molecules sit perpendicular in bridge position above the first Cu-surface layer with the carboxylate group oriented along to the [110] direction. In the gas phase the single molecule has a planar geometry with an extended π-system over the five-membered ring and carboxylate group. The adsorption of the molecules breaks this planarity. Due to the strong lateral interactions between the hydrogen atoms of neighboring adsorbed molecules the rings are rotated by ∼24^∘ relative to the carboxylate group.