Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under the influence of an applied electric field. It was found that the donor pyrrole ring causes the delocalization of electrons over the molecular wire regardless of the spin-orientation. In addition, nitronyl nitroxide as a radical unit shows two important features. First, it changes the spin-distribution of the delocalized electrons from same ratio of α- and β-spins to dominant β-spin. Second, it shifts the distribution of electrons in the same direction as that of the applied electric field.