Predicting stabilities of endohedral metallofullerenes Yb@C84

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10159097" target="_blank" >RIV/00216208:11310/13:10159097 - isvavai.cz</a>
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/pssb.201300067/abstract" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/pssb.201300067/abstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/pssb.201300067" target="_blank" >10.1002/pssb.201300067</a>

Result language
angličtina
Original language name
Predicting stabilities of endohedral metallofullerenes Yb@C84
Original language description
Electronic and molecular structure calculations of 51 selected Yb@C84 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 temperature range 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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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