The binding energy (Eb) and the magnetic moment (M) of Co atom on N-doped graphene (blue and red curves, respectively). The cohesive energy (Ecoh) of Co metal bulk is shown as dashed (yellow) line. The insets show the minimum energy structures of Co atom dispersed N-doped graphene (top view). White, orange, and blue balls represent carbon, nitrogen, and cobalt atoms, respectively.
Isosurface of the charge density difference for Co decorated N-doped graphene (isovalue of 0.003 e/A3). The red and blue colors represent charge accumulation and depletion regions, respectively. (a) Pristine, (b) graphitic, (c) pyridinic, and (d) pyrrolic N-doped graphene.
Isosurface of the magnetization density for Co adsorbed N-doped graphene complex (isovalue of 0.01 e/A3): (a) pristine, (b) graphitic, (c) pyridinic, and (d) pyrrolic. Red color corresponds to positive values of the spin density and blue to the negative values.
PDOS on the substrate layer, and adsorbed Co s, p, and d states for each Co functionalized N-doped graphene system. The solid and dashed lines indicate spin-up and spin-down states, respectively.
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