Electronic and Transport Properties of Ferrocene: Theoretical Study

Abstract

The transport properties of a single ferrocene molecule have been investigated using the nonequilibrium Green's function formalism for quantum transport and the density functional theory (DFT) of electronic structures using local orbital basis sets. The conductance of a single ferrocenedithiolate molecule depends on the position of the sulfur atoms. The current–voltage characteristics show that the iron atom enhances the conductivity of the ferrocene molecule compared with all-organic molecules.