Computations on Ba@C_(74) and Yb@C+_(74)

摘要

Empty C_(74) is still not available in condensed form, however, its endohedral derivatives are already known. The report surveys computations for two such C_(74)-based endohedrals -Ba@C_(74) and Yb@C_(74). A set of six C_(74) 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. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative isomeric populations and also of the production abundancies for different metallofullerenes. The C_(74)-based metallofullerenes are discussed in a wider context of nanoscience and nanotechnology applications of fullerenic endohedrals.