Abstract
The paper 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.
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More From: Journal of Computational Methods in Sciences and Engineering
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