Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10209959" target="_blank" >RIV/00216208:11310/14:10209959 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/1536383X.2013.863764" target="_blank" >http://dx.doi.org/10.1080/1536383X.2013.863764</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2013.863764" target="_blank" >10.1080/1536383X.2013.863764</a>
Alternative languages
Result language
angličtina
Original language name
Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)
Original language description
Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La-2@C-76(C-s, 17490), even with two pairs of connected pentagons, hence violating theisolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C-76 isomer is selected - the IPR-C-76(T-d)-cage based endohedral La@C-76(T-d). In the relevant temperature region, the La-2@C-76(Cs, 17490) species should be considerably more populated compared to La@C-76(T-d). The new computational stability treatmentis applicable to a wider spectrum of nonisomeric metallofullerenes.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
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
22
Issue of the periodical within the volume
1-3
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
299-306
UT code for WoS article
000329813200030
EID of the result in the Scopus database
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