Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Fullerene-Induced Surface Reconstruction

Fullerenes have several advantages as potential materials for organic spintronics. Through a theoretical first-principles study, we report that fullerene C$_{60}$ adsorption can induce a magnetic reconstruction in a Ni(111) surface and expose the merits of the reconstructed C$_{60}$/Ni(111) \emph{spinterface} for molecular spintronics applications. Surface reconstruction drastically modifies the magnetic properties at both sides of the C$_{60}$/Ni interface. Three outstanding properties of the reconstructed structure are revealed, which originate from reconstruction enhanced spin-split $\mathrm{\pi}$$-$d coupling between C$_{60}$ and Ni(111): 1) the C$_{60}$ spin polarization and conductance around the Fermi level are enhanced simultaneously, which can be important for read-head sensor miniaturization; 2) localized spin-polarized states appear in C$_{60}$ with a spin-filter functionality, and 3) magnetocrystalline anisotropic energy and exchange coupling in the outermost Ni layer are reduced enormously. Surface reconstruction can be realized simply by controlling the annealing temperature in experiments.