Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108

Abstrakt

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.

Klíčová slova

• clusterfullerenes
• polyatomic encapsulates
• Y2C2@C-1(1660)-C-108
• encapsulation energetics
• computational evaluations