title: 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.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Departmental of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
authors.forename: Kai
authors.initials: K
authors.lastname: Tan
authors.forename: Xin
authors.initials: X
authors.lastname: Lu
authors.forename: Chun-Ru
authors.initials: CR
authors.lastname: Wang