Computed stabilization for a giant fullerene endohedral: Y2C2@C-1(1660)-C-108

Slanina Z; Uhlik F; Pan CW; Akasaka T; Lu X; Adamowicz L

Chemical Physics Letters, Vol.710, 147-149, 2018

DOI10.1016/j.cplett.2018.08.051 Export Citation

Computed stabilization for a giant fullerene endohedral: Y2C2@C-1(1660)-C-108

Slanina Z, Uhlik F, Pan CW, Akasaka T, Lu X, Adamowicz L

The very recently prepared clusterfullerene Y2C2@C-1(1660)-C-108 is computed and the observed structural features are confirmed, including the quasi-linear arrangement of the encapsulate and its near-triple CC bond. Its stability is explained by sizeable encapsulation energy. The endohedral stability is evaluated at both DFT and MP2 levels.

Keywords:Clusterfullerenes;Polyatomic encapsulates;Y2C2@C-1(1660)-C-108;Encapsulation energetics;Computational evaluations