Quantum-Chemical Modeling of Two Er3N@C80 Isomers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470953" target="_blank" >RIV/00216208:11310/23:10470953 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ITedKzJLUq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ITedKzJLUq</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/acf1ca" target="_blank" >10.1149/2162-8777/acf1ca</a>
Alternative languages
Result language
angličtina
Original language name
Quantum-Chemical Modeling of Two Er3N@C80 Isomers
Original language description
Computations of the molecular parameters and relative populations are reported for the two isomers of Er(3)N@C(80) experimentally known, i.e. produced by encapsulation into the isolated-pentagon-rule (IPR) C(80) cages with I(h) and D(5h) symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. However, the inter-isomeric energetics is further refined with the B2PLYP method which places the D(5h) endohedral higher in the potential energy by 18.8 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment agree with the observation that Er(3)N@I(h) (7)-C(80) represents the major isomer. The calculations also suggest some similarity between Er(3)N@C(80) and Lu(3)N@C(80) so that Er(3)N@C(80) could possibly also produce a useful nanowire, like recently found with Lu(3)N@C(80) and its interesting electrical-conductivity and switching behavior.
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
9
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
091004
UT code for WoS article
001063057200001
EID of the result in the Scopus database
2-s2.0-85171023146