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
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author Wang, Jing
Liu, Ying
author_facet Wang, Jing
Liu, Ying
author_sort Wang, Jing
collection PubMed
description 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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spelling pubmed-49732372016-08-11 New Volleyballenes: Y(20)C(60) and La(20)C(60) Wang, Jing Liu, Ying Sci Rep Article 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. Nature Publishing Group 2016-08-04 /pmc/articles/PMC4973237/ /pubmed/27487765 http://dx.doi.org/10.1038/srep30875 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Wang, Jing
Liu, Ying
New Volleyballenes: Y(20)C(60) and La(20)C(60)
title New Volleyballenes: Y(20)C(60) and La(20)C(60)
title_full New Volleyballenes: Y(20)C(60) and La(20)C(60)
title_fullStr New Volleyballenes: Y(20)C(60) and La(20)C(60)
title_full_unstemmed New Volleyballenes: Y(20)C(60) and La(20)C(60)
title_short New Volleyballenes: Y(20)C(60) and La(20)C(60)
title_sort new volleyballenes: y(20)c(60) and la(20)c(60)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4973237/
https://www.ncbi.nlm.nih.gov/pubmed/27487765
http://dx.doi.org/10.1038/srep30875
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