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SYSA: Symposium Tayloring Organic Interfaces: Molecular Structures and Applications

SYSA 5: Poster Session SYSA

SYSA 5.6: Poster

Dienstag, 26. Februar 2008, 14:30–20:00, Poster A

Self-Assembled Monolayers of Anthraceneselenol on Au(111): simulations and experiments — •Anna Track^1,2, Georg Heimel⁴, Daniel Käfer⁴, Asif Bashir⁴, Gregor Witte³, and Egbert Zojer¹ — ¹Institute für Festkörperphysik, Technische Universität Graz, Petersgasse 16, A-8010 Graz, Austria. — ²Institut für Physik, Karl-Franzes Universität Graz, Universitätsplatz 5, 8010 Graz, Austria. — ³Department of Material Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA.,USA. — ⁴Lehrstuhl für Physikalische Chemie I, Ruhr-Universität Bochum, 44780 Bochum, Germany.

Molecular and organic electronics interfaces between organic films and metal substrates are of particular interest because they dictate charge injection properties. Self-assembled monolayers (SAMs) of fully conjugated molecules (characterized by a considerable conductivity) provide ideal model systems for an in depth study of such interfaces on a molecular level. Here, we combine various experimental techniques (including STM, LEED and UPS) with density functional theory based slab-type band-structure calculations to derive structural and electronic properties for the case of anthracene-2-selenol SAMs on Au(111). From these calculations valuable details about the charge rearrangements at the surface, binding energy, work function modification upon SAM formation, as well as the alignment between molecular levels and metallic states can be derived. Of prime importance is a detailed microstructural characterisation, where we use the calculations to highlight potential pitfalls in the interpretation of STM pictures of aromatic SAMs.