Effect of molecular structure on spin-dependent electron transport in biferrocene-based molecular junctions: a first-principles study

The spin-dependent electronic transport properties in the molecular junctions based on ethynyl-connected biferrocene are investigated by density functional theory combined with nonequilibrium Green's function. The calculated results show that the transport properties can be affected by the molecular structure of ethynyl-connected biferrocene. The linkage mode of the terminal ethynyl groups plays an important role on the spin-dependent currents, the spin polarization, and the total currents of the molecular junctions. The spin polarization value of the two molecules in this work is dependent on the applied bias. The difference of electron transport properties between the molecular junctions is related to the different electronic structures of the two isolated molecules.