Calculations on Endohedral C74 Complexes
Abstract:While empty C74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C74-based endohedrals—Ca@C74, Ba@C74, and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon–pentagon junction, two structures with one pair of connected pentagons, and one heptagon. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative populations.
Document Type: Research Article
Publication date: April 1, 2007
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