Structures, electronic and magnetic properties of half-capped C80 adsorbed and encapsulated iron oxides

The structures, electronic and magnetic properties of half-capped C-80 adsorbed and encapsulated iron oxides have been investigated by using PBE functional. The results reveal that the FemOnC80 clusters are more structurally stable than the corresponding FemOn@C-80 clusters. Fe2O3C80 is more kinetically stable than the other FemOn@C-80 while Fe2O3@C-80 is more kinetical activity than the other FemOn@C-80. A few electrons (0.063 vertical bar e similar to 0.563 vertical bar e vertical bar) are transferred between the FemOn molecules and half-capped C-80. The spin densities of Fe atoms of the Fe2O3C80, Fe2O3@C-80 and Fe3O4C80 clusters prefer to offset and the O atoms of the Fe2O3C80, Fe2O3@C-80 and Fe3O4C80 clusters maintain a few spin densities.