Abstract
Endohedral scandium fullerenes have attracted substantial interest since they were synthesized and isolated in 1992. The Sc2C74 series including both Sc2@C74 and Sc2C2@C72 forms were thoroughly investigated with density functional theory (DFT) methods including B3LYP, CAM-B3LYP, M06-2X, wB97XD, and some other DFT methods combined with statistical mechanics in the present work. Among all the Sc2C74 isomers, Sc2C2@Cs(10528)-C72 is the most thermodynamically stable one, and it is overwhelming at the temperature region of fullerene formation, which is very consistent with experiments. A deviation that the B3LYP method as well as other DFT methods without long-range corrections tends to overestimate energies of Sc2C2@C72 series was exposed for the first time to our best knowledge, and this deviation may not only be restricted to the Sc2C2@C72 series but also apply to other scandium carbide fullerenes Sc2C2@C2n (2n ≠ 72) and even other metal carbide fullerenes. Misleading conclusions will be drawn on the basis ...
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