DFT calculations of the structure and electronic properties of late 3d transition metal atoms endohedrally doping C60

Structural and electronic properties of M@C60 (M = Mn, Fe, Co, Ni, Cu or Zn) were studied via the density functional BPW91/DNP level of theory. Minimal energy structures for each endohedral metallofullerene were obtained. Hybridizations were found between the Mn, Fe, Co, and Ni 3d valence orbitals and the C60 cage orbitals, while none were found between the Cu and Zn orbitals and the C60 cage orbitals. These findings were obtained with the preferential position of the metal atom inside the fullerene cage. Mn@C60, Fe@C60, Co@C60, and Cu@C60 endohedral metallofullerenes present a paramagnetic behavior.