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Predicted stabilities of endohedral metallo-fullerenes La@C76

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10124468" target="_blank" >RIV/00216208:11310/12:10124468 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1002/pssb.201200083" target="_blank" >http://dx.doi.org/10.1002/pssb.201200083</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/pssb.201200083" target="_blank" >10.1002/pssb.201200083</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Predicted stabilities of endohedral metallo-fullerenes La@C76

  • Original language description

    Electronic and molecular structure calculations of 29 selected La@C76 isomers are presented. The obtained energies and structural parameters are used for prediction of the temperature dependence of their equilibrium molar fractions. The Gibbs energies are used for the evaluation. The results can be applied to the conventional electric-arc preparation technique. At experimentally relevant temperatures 1500-2000K not only the prevailing isolated-pentagon-rule (IPR) satisfying isomer, but also a non-IPR one could be accessible to isolation.

  • Czech name

  • Czech description

Classification

  • 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

Result continuities

  • 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)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2012

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physica Status Solidi (B): Basic Research

  • ISSN

    0370-1972

  • e-ISSN

  • Volume of the periodical

    249

  • Issue of the periodical within the volume

    12

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    3

  • Pages from-to

    2585-2587

  • UT code for WoS article

    000312215300067

  • EID of the result in the Scopus database