Predicted stabilities of endohedral metallo-fullerenes La@C76
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10124468" target="_blank" >RIV/00216208:11310/12:10124468 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/pssb.201200083" target="_blank" >http://dx.doi.org/10.1002/pssb.201200083</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/pssb.201200083" target="_blank" >10.1002/pssb.201200083</a>
Alternative languages
Result language
angličtina
Original language name
Predicted stabilities of endohedral metallo-fullerenes La@C76
Original language description
Electronic and molecular structure calculations of 29 selected La@C76 isomers are presented. The obtained energies and structural parameters are used for prediction of the temperature dependence of their equilibrium molar fractions. The Gibbs energies are used for the evaluation. The results can be applied to the conventional electric-arc preparation technique. At experimentally relevant temperatures 1500-2000K not only the prevailing isolated-pentagon-rule (IPR) satisfying isomer, but also a non-IPR one could be accessible to isolation.
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/GAP208%2F10%2F0179" target="_blank" >GAP208/10/0179: Computational studies of nanomaterials based on fullerenes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physica Status Solidi (B): Basic Research
ISSN
0370-1972
e-ISSN
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Volume of the periodical
249
Issue of the periodical within the volume
12
Country of publishing house
GB - UNITED KINGDOM
Number of pages
3
Pages from-to
2585-2587
UT code for WoS article
000312215300067
EID of the result in the Scopus database
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