Calculations of Metallofullerene Yields

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10105659" target="_blank" >RIV/00216208:11310/11:10105659 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1166/jctn.2011.1950" target="_blank" >http://dx.doi.org/10.1166/jctn.2011.1950</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1166/jctn.2011.1950" target="_blank" >10.1166/jctn.2011.1950</a>

Result language
angličtina
Original language name
Calculations of Metallofullerene Yields
Original language description
The paper reports computations for Mg@C74, Ca@C74, Sr@C74, Ba@C74, and all lanthanoids, based on encapsulation into the only C74 IPR (isolated pentagon rule) cage, and for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulation into the IPR C2v C82 cage.Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changesin such series can be well related to the mere ionization potentials of the free metal atoms.
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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