Theory Department
Max Planck Institute of Microstructure Physics
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Zacarias, A., Gross, E. K. U.

Transport properties of chrysazine-type molecules
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 125, (3-6),pp 535-541 (2010)
Electronic transport properties are presented for the three lowest-energy conformers of the chrysazine molecule. The current-voltage characteristics of these isomers are calculated for two different connections of the molecule to gold leads. The results for the various structures differ so significantly from each other that the specific conformer and its connection to the leads can be identified by its transport characteristics. The calculated transport properties suggest that chysazine may be used as a molecular optical switch.

TH-2010-22