Superatom molecular orbital in <scp>C₈₀</scp>

The Superatom Molecular Orbitals (SAMO) in fullerene derivatives are of great interests which gives a wide basement for many electronic applications. In this work, the Density Functional Theory reveals the SAMO states of endohedrally doped C80 derivatives with Li, Sc, Mn, Ti, Ca, Fe, and Co atoms in molecular and periodic structures. The choice and position of metal atoms in endohedrally doped C80 derivatives largely affects the orientation of SAMO energies and wavefunction distributions. Among various derivatives, the Co-substituted C80 constitutes the lowest SAMO energy. The charge transfer study infers the influence of metal atoms inside the cage on SAMO energies. At higher energies, pz-, 2s-, and pxy- SAMO bands have been overlapped with higher dispersion bands which depict the increased intermolecular interaction in delocalized bands causing a larger dispersion. These results give new insights for future studies on lowering SAMO energy nearly to the fermi level in higher fullerenes.