Abstract
While empty C 74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C 74-based endohedrals - Ca@C 74, Ba@C 74, and Yb@C 74. A set of six C 74 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.
Original language | English (US) |
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Pages (from-to) | 1339-1345 |
Number of pages | 7 |
Journal | Journal of Nanoscience and Nanotechnology |
Volume | 7 |
Issue number | 4-5 |
DOIs | |
State | Published - Apr 2007 |
Keywords
- Carbon-based nanotechnology
- Fullerenes
- Gibbs-energy evaluations
- Metallofullerenes
- Optimized syntheses
ASJC Scopus subject areas
- Bioengineering
- General Chemistry
- Biomedical Engineering
- General Materials Science
- Condensed Matter Physics