Publication at Faculty of Science |
2013
Abstract
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 temperature range 1500–2000K 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.