Slanina Z., Akasaka T., Nagase S.
Institute for Molecular Science, JP
Keywords: carbon-based nanotechnology, endohedral fullerenes, ionization potentials, metallofullerene stability islands, molecular electronic structure, molecular electronics, molecular modeling
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.
Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2011: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 13, 2011
Pages: 639 - 642
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4398-7139-3