Structural and Bonding Features of Z@C82 (Z=Al,Sc,Y,La) Endohedrals.n ATOMIC } AND MOLECULAR NONLINEAR OPTICS: Theory, Experiment and } Computation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10109116" target="_blank" >RIV/00216208:11310/11:10109116 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Structural and Bonding Features of Z@C82 (Z=Al,Sc,Y,La) Endohedrals.n ATOMIC } AND MOLECULAR NONLINEAR OPTICS: Theory, Experiment and } Computation
Original language description
The paper reports computations for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulaption into the IPR (isolatéd pentagon rule) C2, C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs.energy terms and saturated metal pressures. The results can be well related to the ionization potentials of thje 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

Name of the periodical
Journal of Computational Methods in Science and Engineering
ISSN
1472-7978
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
569-574
UT code for WoS article
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EID of the result in the Scopus database
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