Evaluation of the relative stabilities of two non-IPR isomers of Sm@C-76

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10332110" target="_blank" >RIV/00216208:11310/16:10332110 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/1536383X.2016.1139576" target="_blank" >http://dx.doi.org/10.1080/1536383X.2016.1139576</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2016.1139576" target="_blank" >10.1080/1536383X.2016.1139576</a>

Result language
angličtina
Original language name
Evaluation of the relative stabilities of two non-IPR isomers of Sm@C-76
Original language description
Density-functional theory calculations are presented for two low-energy Sm@C-76 isomers with the isolated-pentagon rule (IPR) violating cages. The relative isomeric populations at high temperatures are evaluated using the calculated molecular terms and relationships to observations are discussed. It is shown that the observed Sm@C-2v(19138)-C-76 species can be computed as the major isomer if the encapsulate motions are treated as relatively restricted. With the restriction conjecture, the major isomer is about two times more populated than the minor Sm@C-1(17459)-C-76 endohedral. The study points out the importance of symmetry considerations in stability evaluations for general nanocarbons.
Czech name
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Czech description
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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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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)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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