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Stability calculations for Eu@C74 isomers

Authors

  • Filip Uhlík,

    1. Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic
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  • Zdeněk Slanina,

    Corresponding author
    1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
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  • Shyi-Long Lee,

    1. Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan
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  • Ludwik Adamowicz,

    1. Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA
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  • Shigeru Nagase

    1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
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  • How to cite this article: F. Uhlík, Z. Slanina, S. Lee, L. Adamowicz, S. Nagase, Int. J. Quantum Chem. 2012, DOI: 10.1002/qua.24061 © 2012 Wiley Periodicals, Inc.

Abstract

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 pentagon–pentagon 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.

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