Calculated Production Yields in Metallofullerene Series

	Nanotech 2011 Vol. 2 Nanotechnology 2011: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational Chapter 9: Nano & Micro: Computational Methods, Simulation & Software Tools
	Calculated Production Yields in Metallofullerene Series
Authors:	Z. Slanina, F. Uhlik, T. Akasaka, S. Nagase
Affilation:	Institute for Molecular Science, JP
Pages:	639 - 642
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.
ISBN:	978-1-4398-7139-3
Pages:	854
Hardcopy:	$199.95

Order:	Mail/Fax Form
Up