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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