Structural and Bonding Features of Z@C82 (Z=Al,Sc,Y,La) Endohedrals.n ATOMIC } AND MOLECULAR NONLINEAR OPTICS: Theory, Experiment and } Computation
2011
Abstrakt
The paper reports computations for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulaption into the IPR (isolatéd pentagon rule) C2, 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 thje free metal atoms.