Unprecedented mu4-C2(6-) anion in Sc4C2@C80.
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.
Tan
Kai
K
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.
Lu
Xin
X
Wang
Chun-Ru
CR