Electronic and magnetic properties of C₆₀-Fe_n-graphene intercalatingnanostructures (n = 1-6) predicted from first-principles calculations

Graphene and C₆₀ can establish coordination bonds with transition metal atoms/clusters. Using first-principles modeling methods, we explore the C₆₀-Fe_n-graphene intercalating nanostructures (n = 1-6), which may have potential applications in, e.g., spintronics. Twelve optimized configurations are found to possess good energetic stability (with binding energies of 4.22-20.54 eV). Eleven structures have different magnitudes of magnetism (2.00-12.75 μ_B/cell), whereas one is non-magnetic. The magnetism is highly correlated with the bonding orientations between Fe atoms and C₆₀. Seven nanostructures possess good half metallicity (with the spin polarization effects >0.8), while the non-magnetic structure is found to be insulating.