Quantum-Chemical Calculations of the Metallofullerene Yields in the X@ C-74, L@C-74, and Z@C-82 Series
2015
Abstract
The contribution reports computations for Al@C-82, Sc@C-82, Y@C-82 and La@C-82 based on encapsulation into the IPR (isolated pentagon rule) C(2)v C-82 cage and also on Mg@C-74, Ca@C-74, Sr @C-74 and Ba@C-74 based on encapsulation into the only C-74 IPR cage as well as for three selected lanthanoids La@C-74, Yb@C-74, and Lu@C-74. Their structural and energetic characteristics are used for evaluations of the relative production yields, using the encapsulation Gibbs-energy and saturated metal pressures.
It is shown that the results can be well related to the ionization potentials of the free metal atoms.