Calculations of Metallofullerene Yields
The paper reports computations for [email protected]74, [email protected]74, [email protected]74, [email protected]74, and all lanthanoids, based on encapsulation into the only C74 IPR (isolated pentagon rule) cage, and for [email protected]82, [email protected]82, [email protected]82 and [email protected]82 based on encapsulation into the IPR C 2v C82 cage. Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changes in such series can be well related to the mere ionization potentials of the free metal atoms.
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Document Type: Research Article
Publication date: November 1, 2011
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