Predicting stabilities of endohedral metallofullerenes Yb sub(84)

Electronic and molecular structure calculations of 51 selected Yb sub(84) isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperatur...

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Bibliographic Details
Published in:Physica Status Solidi. B: Basic Solid State Physics 2013-12, Vol.250 (12), p.2709-2712
Main Authors: Uhli k, F, Slanina, Z, Lee, S-L, Akasaka, T, Nagase, S
Format: Article
Language:English
Subjects:
Electronics
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Summary:Electronic and molecular structure calculations of 51 selected Yb sub(84) isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperaturerange 1500-2000K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.201300067