Unprecedented mu4-C2(6-) anion in Sc4C2@C80.

ABSTRACT

Metal carbide compound containing highly charged C2(q-) (q = 5, 6) moiety is rather scarce. We show by means of density functional calculations that an unprecedented mu4-C2(6-) anion can viably exist as an endohedral [Sc4C2]6+ cluster in the endofullerene Sc4C2@C80. The electronic structure, ionization energy, electron affinity, 13C NMR chemical shifts, vibrational frequencies, and electrochemical redox potentials of this unique endofullerene have been predicted to assist future experimental characterization.