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- Title
Computations on three isomers of La@C<sub>74</sub>.
- Authors
Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi‐Long; Adamowicz, Ludwik; Nagase, Shigeru
- Abstract
Density-functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR-based endohedral prevails at relevant temperatures in agreement with the observation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
- Subjects
NANOSCIENCE; THERMODYNAMICS; DENSITY functionals; FUNCTIONAL analysis; SCIENCE
- Publication
International Journal of Quantum Chemistry, 2008, Vol 108, Issue 14, p2636
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21648