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Ho@C82 Metallofullerene: Calculated Isomeric Composition

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10454210" target="_blank" >RIV/00216208:11310/22:10454210 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q3ggqTFnkG" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Q3ggqTFnkG</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1149/2162-8777/ac6d0f" target="_blank" >10.1149/2162-8777/ac6d0f</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Ho@C82 Metallofullerene: Calculated Isomeric Composition

  • Original language description

    Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C(82) under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ~ SDD entropy term, B3LYP/6-31G* ~ SDD energetics). Two major species are predicted, Ho@C(2v); 9-C(82) and Ho@C(s)(c); 6-C(82), with rather comparable populations under supposed synthetic temperatures. Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.

  • 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/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2022

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    ECS Journal of Solid State Science and Technology

  • ISSN

    2162-8769

  • e-ISSN

    2162-8777

  • Volume of the periodical

    11

  • Issue of the periodical within the volume

    5

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    4

  • Pages from-to

    053018

  • UT code for WoS article

    000800353600001

  • EID of the result in the Scopus database

    2-s2.0-85131348710