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Predicted stabilities of endohedral metallo‐fullerenes La@C 76
Author(s) -
Uhlík Filip,
Slanina Zdeněk,
Akasaka Takeshi,
Nagase Shigeru
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201200083
Subject(s) - fullerene , pentagon , chemistry , materials science , computational chemistry , thermodynamics , physics , organic chemistry , mathematics , geometry
Electronic and molecular structure calculations of 29 selected La@C 76 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.