Transport properties of nanoscale materials for molecular wire applications: A case study of ferrocene dimers

Recently, molecular electronics has been attracting significant attention as a post-silicon enabling technology for the fabrication of future nanoscale electronic devices. The geometric and the electronic structures of the proposed configurations of ferrocene-based dimer systems, such as bisferrocene-2,4- dithiolate, s-(bisferrocenyl)indacene-2,6-dithiolate and bis(ferrocenyl) pentalene-2,5-dithiolate, were examined using density functional theory. The transport properties were investigated using the nonequilibrium Green's function formalism for quantum transport. The results obtained indicate that the transmission coefficients of the dimers strongly depend on the metal-metal distance and on delocalization of the molecular levels. Thus, control of molecular orbital delocalization can be achieved by designing the metallocene-based polymer such that the metal-metal distance is optimal.