The Open Chemical Physics Journal

2011, 3 : 1-5
Published online 2011 January 13. DOI: 10.2174/1874412501103010001
Publisher ID: TOCPJ-3-1

Metallofullerene Series: Free-Metal Ionization-Potential Control of the Production Yields

Zdenek Slanina , Filip Uhlík , Shyi-Long Lee and Shigeru Nagase
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan.

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.

Keywords:

Endohedral fullerenes, carbon-based nanotechnology, molecular modeling, molecular electronic structure, ionization potentials, metallofullerene stabilities.