New Volleyballenes: Y(20)C(60) and La(20)C(60)

Two new stable Volleyballenes, the Y(20)C(60) and La(20)C(60) molecular clusters, are proposed on the basis of first-principles density functional theory. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M(20)C(60) molecules as a general class of st...

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Detalles Bibliográficos
Autores principales: Wang, Jing, Liu, Ying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4973237/
https://www.ncbi.nlm.nih.gov/pubmed/27487765
http://dx.doi.org/10.1038/srep30875
Descripción
Sumario:Two new stable Volleyballenes, the Y(20)C(60) and La(20)C(60) molecular clusters, are proposed on the basis of first-principles density functional theory. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M(20)C(60) molecules as a general class of stable molecules within the fullerene family. Both Y(20)C(60) and La(20)C(60) molecules have T(h) point group symmetries and relatively large HOMO-LUMO gaps.

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