Computations of Endohedral Fullerenes as Agents of Nanoscience: Gibbs Energy Treatment for Ca@C72, Ca@C82, La@C82, N2@C60, and La@C60

The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of isomers of Ca@C72, Ca@C82, and La@C82 are evaluated using the Gibbs energy based on density-functional theory computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Similar computations are also reported for encapsulation of N2 and La into the C60 cage.