Abstract
The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C72, six isomers of Ca@C74, nine isomers of Ca@C82, and four isomers of La@C82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy–entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.
Acknowledgements
The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, Scientific Research on Priority Area (A), and Scientific Research (B) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and also by the Japan Society for the Promotion of Science.