Structural and bonding features of Z@C 82 (Z=Al,Sc,Y,La) endohedrals

Abstract

The paper reports computations for Al@C₈₂, Sc@C₈₂, Y@C₈₂ and La@C₈₂ based on encapsulation into the IPR (isolated pentagon rule) C_2v C₈₂ 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.