CO2@C84: DFT Calculations of Structure and Energetics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F25%3A10497936" target="_blank" >RIV/00216208:11310/25:10497936 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Z2-SQMMoHD" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Z2-SQMMoHD</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/inorganics13010019" target="_blank" >10.3390/inorganics13010019</a>
Alternative languages
Result language
angličtina
Original language name
CO2@C84: DFT Calculations of Structure and Energetics
Original language description
Encapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The resulting encapsulation energy for CO2@D2(22)-C84 and CO2@D2d(23)-C84 amounts to substantial values of -14.5 and -13.9 kcal/mol, respectively. The energy gain is slightly larger than for CO@C60, already synthesized with a high-temperature and high-pressure treatment-so that a similar preparation of CO2@C84 could be possible. The calculated rotational constants and IR vibrational spectra are presented for possible use in detection. The stability of (CO2)2@C84 is also briefly 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
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganics
ISSN
2304-6740
e-ISSN
2304-6740
Volume of the periodical
13
Issue of the periodical within the volume
1
Country of publishing house
CH - SWITZERLAND
Number of pages
8
Pages from-to
19
UT code for WoS article
001404366600001
EID of the result in the Scopus database
2-s2.0-85216117330