Abstract
The very recently prepared clusterfullerene Y2C2@C1(1660)-C108 is computed and the observed structural features are confirmed, including the quasi-linear arrangement of the encapsulate and its near-triple CC bond. Its stability is explained by sizeable encapsulation energy. The endohedral stability is evaluated at both DFT and MP2 levels.
Original language | English (US) |
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Pages (from-to) | 147-149 |
Number of pages | 3 |
Journal | Chemical Physics Letters |
Volume | 710 |
DOIs | |
State | Published - Oct 16 2018 |
Keywords
- Clusterfullerenes
- Computational evaluations
- Encapsulation energetics
- Polyatomic encapsulates
- YC@C(1660)-C
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry