DFT calculations consistently suggest that a lanthanide will sit on either the 6/6 bond inside C<inf>60</inf> having a divalent state or the hexagonal center having a trivalent state. Some lanthanides can stay only above the 6/6 bond inside C<inf>60</inf> to form stabilized structures, despite the greatly reduced metal-cage coordination numbers. The preference for C-C bonds by a divalent metal has been confirmed by revisiting the structures of Yb@C<inf>2v</inf>(3)-C<inf>80</inf>, Yb@C<inf>s</inf>(6)-C<inf>82</inf> and Yb@C<inf>2v</inf>(9)-C<inf>82</inf>, for which the calculations suggest that the Yb atoms are indeed situated above the C-C bonds, close to the reported structures obtained by single crystal XRD experiments. The result will guide the characterization of structures and electronic structures of endohedral metallofullerenes (EMFs), especially C<inf>60</inf> mono-EMFs, in the future.
ASJC Scopus subject areas
- Inorganic Chemistry