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Tunneling of electrons through rotor-stator anthracene aldehyde molecularinterfaces is studied with a combined ab initio and model approach. Molecularelectronic structure calculated from first principles is utilized to modeldifferent shapes of tunneling barriers. Together with a rectangular barrier, wealso consider a sinusoidal shape that captures the effects of the molecularinternal structure more realistically. Quasiclassical approach with theSimmons' formula for current density is implemented. Special attention is paidon conformational dependence of the tunneling current. Our results confirm thatthe presence of the side aldehyde group enhances the interesting electronicproperties of the pure anthracene molecule, making it a bistable system withgeometry dependent transport properties. We also investigate the transitionvoltage and we show that confirmation dependent field emission could beobserved in these molecular interfaces at realistically low voltages. Thepresent study accompanies our previous work where we investigated the coherenttransport via strongly coupled delocalized orbital by application ofNon-equilibrium Green's Function Formalism.

Tunneling of electrons via rotor-stator molecular interfaces: combined ab initio and model study