Quantum-chemical calculations of the metallofullerene yields in the X@C{sub 74}, L@C{sub 74}, and Z@C{sub 82} series
Journal Article
·
· AIP Conference Proceedings
- Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Prague 2 (Czech Republic)
- Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi (Japan)
The contribution reports computations for Al@C{sub 82}, Sc@C{sub 82}, Y@C{sub 82} and La@C{sub 82} based on encapsulation into the IPR (isolated pentagon rule) C{sub 2ν} C{sub 82} cage and also on Mg@C{sub 74}, Ca@C{sub 74}, Sr@C{sub 74} and Ba@C{sub 74} based on encapsulation into the only C{sub 74} IPR cage as well as for three selected lanthanoids La@C{sub 74}, Yb@C{sub 74}, and Lu@C{sub 74}. Their structural and energetic characteristics are used for evaluations of the relative production yields, using the encapsulation Gibbs-energy and saturated metal pressures. It is shown that the results can be well related to the ionization potentials of the free metal atoms.
- OSTI ID:
- 22390897
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1642; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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