Perfect Spin Filtering in Homobimetallic Ni Complex with High Tolerance to Structural Changes

In the theory of ligand fields, depending on the nature and field strength of the surrounding ligands, the central metal ion may exhibit different electronic configurations, low spin (LS) or high spin (HS). Realizing stable spin polarization is one of the main challenges in the field of molecular spintronic devices because of spin switching triggered by an external stimulus. Here, an asymmetric homobimetallic complex has been investigated using the nonequilibrium Green's function and spin density functional theory. Our calculations indicate that the homobimetallic complex can achieve negative differential resistance, rectification effect, and perfect spin filtering transport on the level of an individual molecule. Strikingly, when the molecule is stretched by 0.45 Å, the HS state is still the most stable because of the weak magnetic Ni-Ni interaction. Although its conductivity decreases by 30%, the efficiency of spin filtering remains 100%. These obtained theoretical findings suggest that the homobimetallic complexes hold great potential in molecular spintronics.