All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10209959" target="_blank" >RIV/00216208:11310/14:10209959 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1080/1536383X.2013.863764" target="_blank" >http://dx.doi.org/10.1080/1536383X.2013.863764</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/1536383X.2013.863764" target="_blank" >10.1080/1536383X.2013.863764</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C-76(T-d) vs. La-2@C-76(C-S, 17490)

  • Original language description

    Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La-2@C-76(C-s, 17490), even with two pairs of connected pentagons, hence violating theisolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C-76 isomer is selected - the IPR-C-76(T-d)-cage based endohedral La@C-76(T-d). In the relevant temperature region, the La-2@C-76(Cs, 17490) species should be considerably more populated compared to La@C-76(T-d). The new computational stability treatmentis applicable to a wider spectrum of nonisomeric metallofullerenes.

  • 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

    Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2014

  • 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

    22

  • Issue of the periodical within the volume

    1-3

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    8

  • Pages from-to

    299-306

  • UT code for WoS article

    000329813200030

  • EID of the result in the Scopus database