Abstract
Density-functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR-based endohedral prevails at relevant temperatures in agreement with the observation.
Original language | English (US) |
---|---|
Pages (from-to) | 2636-2640 |
Number of pages | 5 |
Journal | International Journal of Quantum Chemistry |
Volume | 108 |
Issue number | 14 |
DOIs | |
State | Published - 2008 |
Keywords
- DFT computations
- Gibbs-energy evaluations
- Metallofullerenes
- Nanoscience
- Optimized syntheses
- Stability islands
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry