20) and exohedral (TM-C 20) metallofullerene derivatives of C 20: TM=Group 11 and 12 transition metal atoms/ions]]>

摘要

Graphical abstractDisplay OmittedHighlights?All exohedral derivatives occupy a potential minima, except HgC20.?Of the endohedrals, 57% result in geometries that occupy a potential minimum.?Exohedral stability favors the low spin-state and higher charge.?Endohedral spin-states very close to being isoenergetic.?TM@C20involves significant contribution fromsanddTM atomic orbitals.?Magnitude of exohedral charge transfer decreases with increasing atomic mass.?Exohedral HOMO-LUMO gap increases with increasing charge for given metal.