Ab Initio Design of Metallocene-Based Molecular Electronic Devices AOARD-054095

摘要

The transport properties of two ferrocenedithiolate systems with different five-member ring connections have been estimated using the nonequilibrium Green's function formalism of quantum transport and the density functional theory. The results of the calculations reveal that the conductance through the ferrocene molecule depends on the position of sulfur atoms. The molecule has a higher electrical conductivity at low bias when the same cyclopentadienyl ring is connected to an Au electrode by sulfur atoms. The transmission coefficients of ferrocenedithiolate molecules changed with applied bias. This is attributable to the shift of energy levels and the change of molecular orbital shape by the electric field. The I-V characteristics show that, in the case of 1,3-ferrocenedithiolate system the transport properties of the molecule have metallic features.