The Open Chemical Physics Journal
(Discontinued)
ISSN: 1874-4125 ― Volume 5, 2014
Metallofullerene Series: Free-Metal Ionization-Potential Control of the Production Yields
The Open Chemical Physics Journal, 2011, 3: 1-5
Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Shigeru Nagase
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan.
Electronic publication date 13/1/2011
[DOI: 10.2174/1874412501103010001]
Abstract:
The paper reports computations for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage and also on Mg@C74, Ca@C74, Sr@C74 and Ba@C74 based on encapsulation into the only C74 IPR 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 shown that the results can be well related to the ionization potentials of the free metal atoms.
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