Computations of production yields for Ba@C74 and Yb@C74

The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.