LAUSR

Abstract Organic molecules containing conjugated π electrons acquire a magnetic moment when adsorbed on ferromagnetic surfaces. Plane-wave DFT calculations show that pyridine molecule, which has no magnetism in the gas phase, acquires a magnetic moment of 0.10 μB magnitude after adsorption on the ferromagnetically ordered Fe/W (1 1 0) surface. The molecule is strongly chemisorbed onto the surface, and the induced moment anti-aligns with respect to the surface moment. Analysis of the interface electronic structure shows that the spin polarization results from the hybridization of the out-of-plane p z orbitals of carbon and nitrogen in pyridine molecule with the d orbitals of Fe atoms on the ferromagnetic surface. As a result of this interaction, the magnetization of individual atoms in the Fe/W (1 1 0) layers directly beneath the molecule change from their clean surface values. The electronegativity of nitrogen results in the induction of a more substantial magnetic moment in pyridine than benzene. Understanding this organic-ferromagnetic interface is important to developing research in the fields of organic spintronics and molecular electronics.