Calculated Equilibrium Populations of Ti2C2@C82 Isomers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470913" target="_blank" >RIV/00216208:11310/23:10470913 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=T0_CVVOr5r" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=T0_CVVOr5r</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/acea22" target="_blank" >10.1149/2162-8777/acea22</a>
Alternative languages
Result language
angličtina
Original language name
Calculated Equilibrium Populations of Ti2C2@C82 Isomers
Original language description
High-temperature equilibrium relative populations of two Ti2C2@C(82) isomers isolated recently are treated by quantum-chemical calculations, viz. endohedrals with the C (s)(c);6-C(82) and C (3v)(b);8-C(82) IPR (isolated-pentagon-rule) cages. The calculations are carried out using the Gibbs energy based on the MP2=FU/6-31+G*&-SDD energetics and B3LYP/6-31G*&-SDD entropy. The observed ratio Ti2C2@C(s)(c);6-C(82) : Ti2C2@C(3v)(b);8-C(82)=1.6:1 is in the computations obtained at a temperature of 1543 K, i.e., in the supposed synthetic temperature region. Before that point, the two isomers reach their equimolarity at a temperature of 983 K. This fine theory-experiment agreement represents another example of a good performance of the Gibbs-energy based quantum-chemical evaluations of the fullerenic equilibrium compositions under the high-temperature synthetic conditions.
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
2023
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
12
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
081001
UT code for WoS article
001044864200001
EID of the result in the Scopus database
2-s2.0-85167871937