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Title: Quantum-chemical calculations of the metallofullerene yields in the X@C{sub 74}, L@C{sub 74}, and Z@C{sub 82} series

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.
Authors:
 [1] ; ;  [2]
  1. Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Prague 2 (Czech Republic)
  2. Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi (Japan)
Publication Date:
OSTI Identifier:
22390897
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ALUMINIUM; ATOMS; BARIUM; CALCIUM; CALCULATION METHODS; COMPUTERIZED SIMULATION; EVALUATION; FREE ENTHALPY; FULLERENES; IONIZATION POTENTIAL; LANTHANUM; LUTETIUM; MAGNESIUM; MOLECULAR CLUSTERS; QUANTUM MECHANICS; SCANDIUM; YTTERBIUM