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Spin dependent transport in [CpFeCpV]n molecule wires

We report computational simulation of electronic spin transport through [CpFeCpV]n multidecker wires sandwiched between metal electrodes, as illustrated in Fig.1, based on density functional theory combined with non-equilibrium Green's function method. The study focus on the effects of the molecule-electrode contact and molecule wire length on its spin filter behavior and conductivity. The amplitude and the sign of the spin filter efficiency can be manipulated by choosing the contact condition (e.g. anchoring groups, absorbing positions on electrodes surface). The performance of the spin filter can be further manipulated by adjusting the length of the molecule wire. Various ways to realize nearly perfect spin-filter are illustrated and the possible mechanism of negative differential conductance is discussed as shown in Fig.3.