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Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
Density-functional theory calculations are presented for low-energy La@C(72), La@C(74) and La@C(76) 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 observation...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2012
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6268938/ https://www.ncbi.nlm.nih.gov/pubmed/23128092 http://dx.doi.org/10.3390/molecules171113146 |