Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2012-11-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/17/11/13146 |