Tm@C82: Calculated Isomeric Populations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10488545" target="_blank" >RIV/00216208:11310/24:10488545 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tCFnokIGrG" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=tCFnokIGrG</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/ad910e" target="_blank" >10.1149/2162-8777/ad910e</a>
Alternative languages
Result language
angličtina
Original language name
Tm@C82: Calculated Isomeric Populations
Original language description
Relative equilibrium populations of the four potential-energy-lowest IPR (isolated-pentagon-rule) isomers of Tm@C-82 under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics from the density functional theory calculations at the B3LYP/6-31G*~SDD level. Tm@C-2v(9)-C-82 and Tm@C-s(6)-C-82 are concluded as the most populated species. The calculations agree with available observations. (c) 2024 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. This is an open accessarticle distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND,http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial reuse, distribution, and reproductionin any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse,please email: permissions@ioppublishing.org.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
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
ECS Journal of Solid State Science and Technology
ISSN
2162-8769
e-ISSN
2162-8777
Volume of the periodical
13
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
111002
UT code for WoS article
001363849900001
EID of the result in the Scopus database
2-s2.0-85210322645