Calculations of the Lu3N@C-80 two-isomer equilibrium
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403645" target="_blank" >RIV/00216208:11310/19:10403645 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KMe9loJKB6" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KMe9loJKB6</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2018.1545224" target="_blank" >10.1080/1536383X.2018.1545224</a>
Alternative languages
Result language
angličtina
Original language name
Calculations of the Lu3N@C-80 two-isomer equilibrium
Original language description
Computations of the relative concentrations are reported for the two isomers of Lu3N@C-80 experimentally known, i.e., produced by encapsulation into the isolated-pentagon-rule (IPR) C-80 cages with I-h and symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. The inter-isomeric energetics is further refined with the MP2 perturbation method which places the endohedral higher in the potential energy by 16.9 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 can reasonably reproduce the observed isomeric ratio, thus pointing out a need for adequate representation of the dynamic endohedral symmetry.
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/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fullerenes, Nanotubes, and Carbon Nanostructures
ISSN
1536-383X
e-ISSN
—
Volume of the periodical
27
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
382-386
UT code for WoS article
000463533000001
EID of the result in the Scopus database
2-s2.0-85063275333