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Description
  • Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible.
  • Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible. (en)
Title
  • Stability Calculations for Eu@C74 Isomers
  • Stability Calculations for Eu@C74 Isomers (en)
skos:prefLabel
  • Stability Calculations for Eu@C74 Isomers
  • Stability Calculations for Eu@C74 Isomers (en)
skos:notation
  • RIV/00216208:11310/13:10134037!RIV14-GA0-11310___
http://linked.open...avai/riv/aktivita
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  • I, P(GAP208/10/0179), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika
  • 5
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  • 107377
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  • RIV/00216208:11310/13:10134037
http://linked.open...riv/jazykVysledku
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  • nanoscience; Gibbs-energy evaluations; optimized syntheses; stability islands; DFT computations; lanthanoid encapsulations; C74 endohedrals; metallofullerenes (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [FD1DC6B144C1]
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  • International Journal of Quantum Chemistry
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  • 113
http://linked.open...iv/tvurceVysledku
  • Adamowicz, Ludwik
  • Lee, Shyi-Long
  • Nagase, Shigeru
  • Slanina, Zdeněk
  • Uhlík, Filip
http://linked.open...ain/vavai/riv/wos
  • 000314216800016
http://linked.open...n/vavai/riv/zamer
issn
  • 0020-7608
number of pages
http://bibframe.org/vocab/doi
  • 10.1002/qua.24061
http://localhost/t...ganizacniJednotka
  • 11310
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