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...

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Detalles Bibliográficos
Autores principales: Slanina, Zdeněk, Uhlík, Filip, Lee, Shyi-Long, Adamowicz, Ludwik, Akasaka, Takeshi, Nagase, Shigeru
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2012
Materias:
Article
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
Descripción
Sumario: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 observations are discussed.

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