Quantum-Chemical Calculations of the Metallofullerene Yields in the X@ C-74, L@C-74, and Z@C-82 Series

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10322051" target="_blank" >RIV/00216208:11310/15:10322051 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/1.4906669" target="_blank" >https://doi.org/10.1063/1.4906669</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4906669" target="_blank" >10.1063/1.4906669</a>

Result language
angličtina
Original language name
Quantum-Chemical Calculations of the Metallofullerene Yields in the X@ C-74, L@C-74, and Z@C-82 Series
Original language description
The contribution reports computations for Al@C-82, Sc@C-82, Y@C-82 and La@C-82 based on encapsulation into the IPR (isolated pentagon rule) C(2)v C-82 cage and also on Mg@C-74, Ca@C-74, Sr @C-74 and Ba@C-74 based on encapsulation into the only C-74 IPR cage as well as for three selected lanthanoids La@C-74, Yb@C-74, and Lu@C-74. Their structural and energetic characteristics are used for evaluations of the relative production yields, using the encapsulation Gibbs-energy and saturated metal pressures. It is shown that the results can be well related to the ionization potentials of the free metal atoms.
Czech name
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Czech description
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010)
ISBN
978-0-7354-1282-8
ISSN
0094-243X
e-ISSN
neuvedeno
Number of pages
4
Pages from-to
269-272
Publisher name
AIP Publishing
Place of publication
MELVILLE
Event location
Kos, Greece
Event date
Oct 3, 2010
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000354845400043

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