Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C78.
We show by means of density functional calculations that the previously synthesized metallofullerene Ti2C80 does not take the form of Ti2@C80, but is a titanium carbide endohedral metallofullerene, Ti2C2@C78, that has a C78(6-)(D3h) cage which follows faithfully the stable closed-shell electronic rule.
Tan
Kai
K
State Key Laboratory for Physical Chemistry of Solid Surfaces & Center for Theoretical Chemistry, School of Chemistry & Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Lu
Xin
X