Berlin 2005 – scientific programme

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O: Oberflächenphysik

O 15: Postersitzung (Adsorption an Oberfl
ächen, Epitaxie und Wachstum, Organische Dünnschichten, Oxide und Isolatoren, Rastersondentechniken, Zeitaufgelöste Spektroskopie, Methoden)

O 15.34: Poster

Friday, March 4, 2005, 17:00–20:00, Poster TU D

Stereochemistry of 2,3-butanediol adsorbed on Si(001) surfaces from first-principles calculations — •Kaori Seino, Wolf G. Schmidt, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

The formation of organic thin films on semiconductors allows for adding biological and chemical functionality to microelectronics. Therefore the microscopic details and electronic properties of the interfaces formed by the adsorption of organic molecules on inorganic substrates have become topics of intense research. Here we present results of first-principles calculations on the adsorption of 2,3-butanediol on Si(001) surfaces based on density-functional theory in generalized gradient approximation (DFT-GGA). 2,3-butanediol is one of the simplest diol molecules and thus a suitable model system, yet it has found interest in the context of forming chiral surfaces [1]. From our calculations we find that the effects of conformation, well-known to influence the stability of gas-phase molecules, are also important for the interface energetics. The electronic properties for the most relevant bonding configurations are discussed.

[1] J. W. Kim et al., Surf. Sci. 559, 179 (2004).