Calculated relative populations of Sm@C-82 isomers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386213" target="_blank" >RIV/00216208:11310/18:10386213 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U7nmnwMRCA" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U7nmnwMRCA</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2017.1373643" target="_blank" >10.1080/1536383X.2017.1373643</a>
Alternative languages
Result language
angličtina
Original language name
Calculated relative populations of Sm@C-82 isomers
Original language description
Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C-82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*approximate to SDD energy and M06/3-21G approximate to SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C-2v(9)-C-82 : Sm@C-s(c; 6)-C-82 : Sm@C-2(c; 5)-C-82 : Sm@C-3v(a; 7)-C-82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C-82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.
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%2F0179" target="_blank" >GAP208/10/0179: Computational studies of nanomaterials based on fullerenes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
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
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Volume of the periodical
26
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
233-238
UT code for WoS article
000429332300001
EID of the result in the Scopus database
2-s2.0-85045032300