Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex

摘要

Graphical abstractComputational investigation based on the density functional theory (DFT) and Green’s function methods reveals that electron conductivity of one-dimensional tri-nickel(II) complex significantly change depending on their magnetic coupling states and structures. A ferromagnetic state shows a high conductivity (～89 times) in comparison with an anti-ferromagnetic state.Display OmittedAbstractComputational investigation based on the density functional theory (DFT) and Green’s function methods reveals that electron conductivity of one-dimensional (1-D) tri-nickel(II) complex significantly change depending on their magnetic coupling states and structures. A ferromagnetic (FM) state shows a high conductivity (～89 times) in comparison with an anti-ferromagnetic (AFM) state. From the analysis of the molecular orbitals of DFT calculations, we found that the anti-bonding orbitals between axial isothiocyanate (NCS) ligands and Au electrodes are widely delocalized in the FM state, the feature of which is the origin of the higher conductivity. The present results contribute to paving the way to realizing a novel molecular switch based on open-shell 1-D metal complexes.]]>