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Original Paper

Predicted stabilities of endohedral metallo-fullerenes La@C76

  1. Filip Uhlík1,*,
  2. Zdeněk Slanina2,
  3. Takeshi Akasaka3,
  4. Shigeru Nagase2

Article first published online: 2 NOV 2012

DOI: 10.1002/pssb.201200083

Issue

physica status solidi (b)

physica status solidi (b)

Volume 249, Issue 12, pages 2585–2587, December 2012

Additional Information

How to Cite

Uhlík, F., Slanina, Z., Akasaka, T. and Nagase, S. (2012), Predicted stabilities of endohedral metallo-fullerenes La@C76. Phys. Status Solidi B, 249: 2585–2587. doi: 10.1002/pssb.201200083

Author Information

  1. 1

    Faculty of Science, Department of Physical and Macromolecular Chemistry, Charles University in Prague, Prague, Czech Republic

  2. 2

    Department of Theoretical Molecular Science, Institute for Molecular Science, Okazaki, Japan

  3. 3

    TARA Center, University of Tsukuba, Tsukuba, Japan

*Phone: +420-221951290, Fax: +420-224919752

Publication History

  1. Issue published online: 4 DEC 2012
  2. Article first published online: 2 NOV 2012
  3. Manuscript Accepted: 14 SEP 2012
  4. Manuscript Revised: 3 SEP 2012
  5. Manuscript Received: 27 APR 2012

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Keywords:

  • endohedrals;
  • fullerenes;
  • isomers

Abstract

Electronic and molecular structure calculations of 29 selected La@C76 isomers are presented. The obtained energies and structural parameters are used for prediction of the temperature dependence of their equilibrium molar fractions. The Gibbs energies are used for the evaluation. The results can be applied to the conventional electric-arc preparation technique. At experimentally relevant temperatures 1500–2000 K not only the prevailing isolated-pentagon-rule (IPR) satisfying isomer, but also a non-IPR one could be accessible to isolation.

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