Theoretical Studies of Non-Metal Endohedral Fullerenes

This article presents computational studies of non-metal fullerene endohedrals, which are useful for understanding and interpreting experimental results. The encapsulated non-metal species are simple molecules like H2, N2, CO, HF, NH3, H2O2, H2O, and their aggregates. Predictions of thermodynamic stability and reaction populations are reviewed, based on quantum-chemical and statistical–thermodynamic treatments. As fullerene syntheses are performed at high temperatures, some of the calculations are based on both the encapsulation potential energy and the encapsulation Gibbs energy changes.