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

Abstrakt

The paper reports computations for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2υ 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.

Klíčová slova

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