Regensburg 2013 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 29: Organic/bio Molecules on Metal Surfaces III
O 29.8: Vortrag
Dienstag, 12. März 2013, 12:15–12:30, H38
From physisorption to chemisorption: tuning the interaction of cyclooctatetraene with noble metal surfaces — •Martin Callsen1, Hasmik Harutyunyan2, Tobias Allmers2, Nicolae Atodiresei1, Vasile Caciuc1, Daniel Wegner2, and Stefan Blügel1 — 1Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Physikalisches Institut and Center for Nanotechnology (CeNTech) Westfälische Wilhelms-Universität Münster, 48149 Münster, Germany
Embedding specifically designed organic molecules into molecular devices or connecting them to an electronic circuit is a technological relevant aspect of molecular electronics. Recently designing molecular switches as one class of possible applications either by redox reactions or by conformational changes has been pursued. In a combined STM and DFT study we have investigated cyclooctatetraene (COT) adsorbed on different noble metal substrates as a possible candidate for a conformational switch. The role of charged states which change the conformation of COT in the gas phase is taken by the different strength of hybridization between the COT molecule and the surface. Long range dispersion interactions have been taken into account via a semi-empirical approach [1] and the non-local xc-functional vdW-DF [2] as implemented in a recent version of the JuNoLo code [3].
[1] S. Grimme et al., J. Chem. Phys. 132, 154104 (2010)
[2] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)
[3] M. Callsen et al., Phys. Rev. B 86, 085439 (2012)