Berlin 2005 – wissenschaftliches Programm

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TT: Tiefe Temperaturen

TT 8: Posters Transport

TT 8.35: Poster

Freitag, 4. März 2005, 14:00–18:00, Poster TU C

Manipulating a molecule’s conformation with gates: a molecular switch — •Andreas Arnold, Max Koentopp, Ferdinand Evers, and Oliver Rubner — Institut für Nanotechnologie, Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany

Molecules can undergo a conformational change when being charged. For molecules connected to external leads their excess charge becomes a parameter that can be tuned by means of a gate. Therefore, the molecular conformation can be controlled at will, which may proove useful for potential applications, e. g. a molecular switch. We present a calculation based on density functional theory using TURBOMOLE for the model system bipyridine. Our calculation shows, that the equilibrium angle between the two benzene rings can indeed be controlled by the gate voltage. In particular, adding an excess charge of 2 electrons to the molecule takes the system from a strongly tilted, low conductance state over into an almost planar, high conductance configuration.