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In our theoretical study where we combine a nonequilibrium Green's function(NEGF) approach with density functional theory (DFT) we investigate compoundscontaining a ferrocene moiety which is connected to i) thiol anchor groups onboth sides in a para-connection, ii) a pyridyl anchor group on one side in ameta-connection and a thiol group on the other side in a para-connection, inboth cases with acetylenic spacers in between the Ferrocene and the anchors. Wepredict possible single molecule junction geometries within a scanningtunneling microscopy (STM) setup where we find that the conductance trend forthe set of conformations are intriguing in the sense that the conductance doesnot decrease while the junction length increases which we analyze and explainin terms of Fermi level alignment. We also find a pattern for thecurrent-voltage (IV) curves within the linear-response regime for bothmolecules we study, where the conductance variation with the molecularconfigurations is surprisingly small.

physical review. b./physical review. b

A Density Functional Theory based study of Electron Transport Through  Ferrocene Compounds with Different Anchor Groups in Different Adsorption  Configurations of A STM-setup