Engineering the magnetic properties of hybrid organic-ferromagnetic interfaces by molecular chemical functionalization

We have performed systematic first-principles calculations to tailor the magnetic properties at a hybrid organic-ferromagnetic interface by adsorbing organic molecules containing π(pz) electrons onto a magnetic substrate. For such hybrid systems, magnetic properties such as molecular magnetic moments and their spatial orientation can be specifically tuned by substituting the H atoms with more electronegative atoms such as Cl and F. This chemical functionalization process surprisingly reveals the importance of the spin-orbit coupling present at the magnetic surface--molecule interface. As a key result, our simulations indicate a direct connection between substituent electronegativity and these magnetic properties which can be exploited to design more efficient organic spintronic devices.