Calculated Relative Thermodynamic Stabilities of the Gd@C-82 Isomers

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F21%3A10442259" target="_blank" >RIV/00216208:11310/21:10442259 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=34w_fr_29h" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=34w_fr_29h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/ac1382" target="_blank" >10.1149/2162-8777/ac1382</a>

Result language
angličtina
Original language name
Calculated Relative Thermodynamic Stabilities of the Gd@C-82 Isomers
Original language description
Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C-82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ~ SDD entropy term, B2PLYPD/6-31+G* ~ SDD energetics). In agreement with observations, Gd@C(2v)(9)-C(82) is the prevailing isomer while Gd@C(s)(c; 6)-C(82) is predicted as a minor species.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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