A Note on Computational Characterization of Dy@C82: Dopant for Solar Cells
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F25%3A10508363" target="_blank" >RIV/00216208:11310/25:10508363 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9gEE5gephO" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9gEE5gephO</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/micro5040049" target="_blank" >10.3390/micro5040049</a>
Alternative languages
Result language
angličtina
Original language name
A Note on Computational Characterization of Dy@C82: Dopant for Solar Cells
Original language description
Dy@C(82) is one of the metallofullerenes studied as dopants for improvements of stability and performance of solar cells. Calculations should help in formulating rules for selections of fullerene endohedrals for such new applications in photovoltaics. Structure, energetics, and relative equilibrium populations of two potential-energy-lowest IPR (isolated pentagon rule) isomers of Dy@C(82) under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics at the B3LYP/6-31G*~SDD level. Dy@C(2v) (9)-C(82) and Dy@C(s) (6)-C(82) are calculated as 58 and 42%, respectively, of their equilibrium mixture at a synthetic temperature of 1000 K, in agreement with observations. The Dy@C(2v) (9)-C(82) species is found as lower in the potential energy by 1.77 kcal/mol compared to the Dy@C(s) (6)-C(82) isomer.
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
Micro
ISSN
2673-8023
e-ISSN
2673-8023
Volume of the periodical
5
Issue of the periodical within the volume
4
Country of publishing house
CH - SWITZERLAND
Number of pages
11
Pages from-to
49
UT code for WoS article
001653327300001
EID of the result in the Scopus database
2-s2.0-105025823364