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O: Fachverband Oberflächenphysik

O 42: Poster Session II (Nanostructures at surfaces: arrays; Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: Other; Nanostructures at surfaces: Wires, tubes; Metal substrates: Adsorption of O and/or H; Metal substrates: Clean surfaces; Metal substrates: Adsorption of organic/bio moledules; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsorption of inorganic molecules; Metal substrates: Epitaxy and growth; Heterogeneous catalysis; Surface chemical reactions; Ab-initio approaches to excitations in condensed matter; Organic, polymeric, biomolecular films– also with adsorbates; Particles and clusters)

O 42.39: Poster

Mittwoch, 25. März 2009, 17:45–20:30, P2

Puzzling effects of side chains on self-assembled molecular nanostructures — •Stephan Blankenburg, Eva Rauls, and Wolf Gero Schmidt — Theoretische Physik, Universität Paderborn, Germany

Molecular self-assembly and self-organization is presently seen as a promising alternative to the top-down design for future electronic devices. The experimental and theoretical study of well-defined model systems is an essential step for understanding the basic mechanisms responsible for the formation of complex supramolecular structures [1-4]. In this context, the influence of alkyl side chains on hydrogen bonded molecular surface networks were analyzed with scanning tunneling microscopy [5]: the adsorption of cyanuric (CYA), diethylbarbituric (DEB) and butylcyanuric acid (BuCYA) at Au(111) show large differences in their ordering at the surface. Here we use density-functional theory calculations within the generalized-gradient approximation to rationalize these differences in terms of hydrogen bonds as well as intermolecular H-H interactions.
[1] W. G. Schmidt et al., Appl. Phys. A 85, 387 (2006).
[2] S. Blankenburg and W. G. Schmidt, Nanotech. 18, 424030 (2007).
[3] S. Blankenburg and W. G. Schmidt, PRL 99, 196107 (2007).
[4] E. Rauls and W.G. Schmidt, J. Phys. Chem C 112, 11490 (2008).
[5] W. Xu et al., Small 4, 1620 (2008).