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Calculated relative populations of Sm@C-82 isomers

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386213" target="_blank" >RIV/00216208:11310/18:10386213 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U7nmnwMRCA" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U7nmnwMRCA</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/1536383X.2017.1373643" target="_blank" >10.1080/1536383X.2017.1373643</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Calculated relative populations of Sm@C-82 isomers

  • Original language description

    Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C-82 are computed using the Gibbs energy derived from partition functions supplied with parameters from DFT (density functional theory) calculations (the M06/6-311+G*approximate to SDD energy and M06/3-21G approximate to SDD entropy part). At a temperature of 1750 K, for example, the recommended calculated concentration ratios are: Sm@C-2v(9)-C-82 : Sm@C-s(c; 6)-C-82 : Sm@C-2(c; 5)-C-82 : Sm@C-3v(a; 7)-C-82 = 43.4 : 34.4 : 20.3 : 1.8, though the results are sensitive to the partition-function description. The observed dependency of the Sm@C-82 isomeric productions on the applied metal source could be related to kinetic and catalytic aspects (that influence the degree of inter-isomeric thermodynamic equilibrium) and/or to different solubility.

  • 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%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)

Others

  • Publication year

    2018

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Fullerenes, Nanotubes, and Carbon Nanostructures

  • ISSN

    1536-383X

  • e-ISSN

  • Volume of the periodical

    26

  • Issue of the periodical within the volume

    5

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    6

  • Pages from-to

    233-238

  • UT code for WoS article

    000429332300001

  • EID of the result in the Scopus database

    2-s2.0-85045032300