Calculated isomeric populations of Er@C82
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10490498" target="_blank" >RIV/00216208:11310/24:10490498 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=WV7D-6weIn" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=WV7D-6weIn</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2024.2356217" target="_blank" >10.1080/1536383X.2024.2356217</a>
Alternative languages
Result language
angličtina
Original language name
Calculated isomeric populations of Er@C82
Original language description
Relative populations of the four energy-lowest IPR (isolated-pentagon-rule) isomers of Er@C-82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6-31+G*~SDD energetics, B3LYP/6-31G*~SDD entropy). Two leading isomers are predicted - Er@C-2v(9)-C-82 and Er@C-s(6)-C-82. The calculated equilibrium isomeric relative populations agree with available observations. As Er@C-82 is one of the metallofullerenes recently used as dopants for improvement of efficiency and stability of perovskite solar cells, the calculations should help in finding rules for further selections of fullerene endohedrals for such new applications in photovoltaics.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
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
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fullerenes, Nanotubes, and Carbon Nanostructures
ISSN
1536-383X
e-ISSN
1536-4046
Volume of the periodical
32
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
986-991
UT code for WoS article
001236929100001
EID of the result in the Scopus database
2-s2.0-85195135363