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Description
  • Electronic and molecular structure calculations of 51 selected Yb@C84 isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperature range 1500-2000K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested.
  • Electronic and molecular structure calculations of 51 selected Yb@C84 isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperature range 1500-2000K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested. (en)
Title
  • Predicting stabilities of endohedral metallofullerenes Yb@C84
  • Predicting stabilities of endohedral metallofullerenes Yb@C84 (en)
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  • Predicting stabilities of endohedral metallofullerenes Yb@C84
  • Predicting stabilities of endohedral metallofullerenes Yb@C84 (en)
skos:notation
  • RIV/00216208:11310/13:10159097!RIV14-MSM-11310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika
  • 12
http://linked.open...vai/riv/dodaniDat
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  • 98563
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  • RIV/00216208:11310/13:10159097
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  • metallofullerenes; isomers; fullerenes; endohedrals (en)
http://linked.open.../riv/klicoveSlovo
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  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [4D97EE895F67]
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  • Physica Status Solidi (B): Basic Research
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  • 250
http://linked.open...iv/tvurceVysledku
  • Akasaka, T.
  • Lee, S.-L.
  • Nagase, S.
  • Slanina, Zdeněk
  • Uhlík, Filip
http://linked.open...ain/vavai/riv/wos
  • 000328325900039
http://linked.open...n/vavai/riv/zamer
issn
  • 0370-1972
number of pages
http://bibframe.org/vocab/doi
  • 10.1002/pssb.201300067
http://localhost/t...ganizacniJednotka
  • 11310
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