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Calculations of the Lu3N@C-80 two-isomer equilibrium

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403645" target="_blank" >RIV/00216208:11310/19:10403645 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KMe9loJKB6" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KMe9loJKB6</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/1536383X.2018.1545224" target="_blank" >10.1080/1536383X.2018.1545224</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Calculations of the Lu3N@C-80 two-isomer equilibrium

  • Original language description

    Computations of the relative concentrations are reported for the two isomers of Lu3N@C-80 experimentally known, i.e., produced by encapsulation into the isolated-pentagon-rule (IPR) C-80 cages with I-h and symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. The inter-isomeric energetics is further refined with the MP2 perturbation method which places the endohedral higher in the potential energy by 16.9 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment can reasonably reproduce the observed isomeric ratio, thus pointing out a need for adequate representation of the dynamic endohedral symmetry.

  • 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

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2019

  • 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

    27

  • Issue of the periodical within the volume

    5

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    5

  • Pages from-to

    382-386

  • UT code for WoS article

    000463533000001

  • EID of the result in the Scopus database

    2-s2.0-85063275333