Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10372971" target="_blank" >RIV/00216208:11310/17:10372971 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/08927022.2017.1321752" target="_blank" >http://dx.doi.org/10.1080/08927022.2017.1321752</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/08927022.2017.1321752" target="_blank" >10.1080/08927022.2017.1321752</a>
Alternative languages
Result language
angličtina
Original language name
Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals
Original language description
Three important stability problems frequently met in calculations of carbon nanostructures are outlined. The three relative-stability issues concern: isomeric carbon clusters, non-isomeric metallofullerenes differing in the number of the encapsulated metal atom yet placed in still isomeric carbon cages, and monometallofullerenes with different metals encapsulated in one selected carbon cage. The related computational approaches are illustrated with endohedrals based on La and its congeners located in C-72, C-76 and C-80 cages, both IPR (isolated-pentagon rule) and non-IPR ones, evaluated using various DFT treatments. It is also concluded that amongthe La congeners, Ac can produce the second best encapsulation energy, just after La.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Simulation
ISSN
0892-7022
e-ISSN
—
Volume of the periodical
43
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
1472-1479
UT code for WoS article
000416674800008
EID of the result in the Scopus database
2-s2.0-85021269987