Microtech 2011

Calculated Production Yields in Metallofullerene Series

Z. Slanina, F. Uhlik, T. Akasaka, S. Nagase
Institute for Molecular Science, JP

Keywords: endohedral fullerenes, carbon-based nanotechnology, molecular electronics, molecular modeling, molecular electronic structure, ionization potentials, metallofullerene stability islands

Abstract:

The paper reports computations for all lanthanoids L on their encapsulation into the only C74 IPR (isolated pentagon rule) cage (L@C74), for Z@C82 based on encapsulation into the IPR C2v C82 cage, and also for the mixed (metal-sulfur) Z2S@C82 endohedrals. 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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