Predicting stabilities of endohedral metallofullerenes Yb@C84



Electronic and molecular structure calculations of 51 selected Yb@C84 isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperaturerange 1500–2000 K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested.