Ho@C82 Metallofullerene: Calculated Isomeric Composition
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10454210" target="_blank" >RIV/00216208:11310/22:10454210 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q3ggqTFnkG" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q3ggqTFnkG</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/ac6d0f" target="_blank" >10.1149/2162-8777/ac6d0f</a>
Alternative languages
Result language
angličtina
Original language name
Ho@C82 Metallofullerene: Calculated Isomeric Composition
Original language description
Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C(82) under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ~ SDD entropy term, B3LYP/6-31G* ~ SDD energetics). Two major species are predicted, Ho@C(2v); 9-C(82) and Ho@C(s)(c); 6-C(82), with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.
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
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ECS Journal of Solid State Science and Technology
ISSN
2162-8769
e-ISSN
2162-8777
Volume of the periodical
11
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
053018
UT code for WoS article
000800353600001
EID of the result in the Scopus database
2-s2.0-85131348710