Computed stabilities in metallofullerene series: Al@C_(82), Sc@C_(82), Y@C_(82), and La@C_(82)

摘要

This article 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_(2v) C_(82) cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.