Stability computations for Ba@C74 isomers

Relative concentrations of six isomers of Ba@C74 are evaluated: one cage with isolated pentagons, three isomers with a pentagon–pentagon junction, two structures with one pentagon–pentagon pair and one heptagon. The computations are carried out using the Gibbs energy and point out the endohedral species derived from the sole C74 cage with the isolated pentagons (D3h symmetry) as prevailing. The stability computations are in agreement with recent observations.