Abstract
The very recently observed production ratio 3:1 between Sc2O@C78(C2v/3) and Sc2O@C78(D3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.
Original language | English (US) |
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Pages (from-to) | 124-127 |
Number of pages | 4 |
Journal | Fullerenes Nanotubes and Carbon Nanostructures |
Volume | 25 |
Issue number | 2 |
DOIs | |
State | Published - Feb 1 2017 |
Keywords
- Gibbs-energy evaluations
- Heterometallofullerenes
- IPR C
- ScO encapsulation
- relative yields of endohedrals
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- General Materials Science
- Physical and Theoretical Chemistry
- Organic Chemistry