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Calculations of Metallofullerene Yields

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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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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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