Berlin 2005 – wissenschaftliches Programm

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MO: Molekülphysik

MO 24: Theory I

MO 24.8: Vortrag

Samstag, 5. März 2005, 15:45–16:00, HU 2097

Chrysazine, a possible molecular optical switch? — •A. G. Zacarias and E. K. U. Gross — Institut fuer Theoretische Physik, Freie Universitaet Berlin, Arnimallee 14, D-14195 Berlin, Germany

The basic idea of molecular electronics is to use single molecules as the basic elements (transistors, wires, etc.) of electronic devices. The leads can be combined with a huge variety of molecules allowing one to custom-build a virtually infinite number of distinct possible molecular electronic devices. The approach used here to calculate the current-voltage characteristics of single molecules is based on time-independent density functional theory and Green’s function techniques. We have investigated the transport properties of the Chrysazine molecule and some of its derivates. These molecules are known to be biologically active due to a proton transfer from the marginal to the central oxygen. We have calculated the current-voltage characteristics for different isomers in order to clarify how the position of the proton influences the transport properties of these molecules. The possibility of using these molecules as optical switches will be explored.