Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism

Abstract

The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions of the length of the bridging conjugated ligand. Using wave-function-theory based ab initio calculations, it has been possible to separate and calculate the various contributions to the magnetic coupling, i.e. the direct exchange, the spin polarization and the kinetic exchange. It is shown in model systems that while the Anderson mechanism brings the leading contribution for short-length ligands, the spin polarization dominates the through-long-ligand couplings. Since the spin polarization decreases more slowly than the kinetic exchange, highly spin polarizable bridging ligands would generate a good magneto-communication between interacting magnetic units.