Dresden 2006 – wissenschaftliches Programm
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O: Oberflächenphysik
O 41: Electronic structure III
O 41.3: Vortrag
Donnerstag, 30. März 2006, 15:30–15:45, WIL B321
Theoretical investigations of molecule-metal interfaces — •Lorenz Romaner1,2, Georg Heimel2, Peter Pacher1,2, Mathis Gruber1,2, Jean-Luc Brédas2, and Egbert Zojer1,2 — 1Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria. — 2School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400.
We present a theoretical investigation of π-conjugated molecules bound to metallic surfaces. The physical properties of organic/metal interfaces are of high interest for the understanding of self-assembled monolayer formation, workfunction modification of metals, injection barrier tuning in electronic devices, chemical sensing, and molecular electronics. By means of band-structure calculations based on density functional theory, we discuss the interplay between: i) the formation of the bond between metal atoms and atoms of the molecular docking groups; ii) the hybridization and alignment of the molecular states with the Bloch states of the metal; and iii) the charge redistribution between metal and molecule. To that purpose, we systematically varied the molecular structure by exchanging the docking groups, attaching different donor/acceptor groups to the molecule and varying the conjugation length. We also analyze the reversal of interface formation by mechanically stretching a metal-molecule-metal structure and focusing on stretching forces and structural deformations.