Metastable exohedrally decorated Borospherene B40

Abstract The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated borospherene. We apply Minima Hopping Method (MHM...

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Autores principales:	Santanu Saha, Luigi Genovese, Stefan Goedecker
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/867c0aa3c86240bea6f718d780c4fb49
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spelling	oai:doaj.org-article:867c0aa3c86240bea6f718d780c4fb492021-12-02T15:06:28ZMetastable exohedrally decorated Borospherene B4010.1038/s41598-017-06877-72045-2322https://doaj.org/article/867c0aa3c86240bea6f718d780c4fb492017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06877-7https://doaj.org/toc/2045-2322Abstract The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated borospherene. We apply Minima Hopping Method (MHM), a global geometry optimization algorithm at the density functional level to check the stability of recently proposed exohedrally decorated borospherenes M6@B40 for (M = Li, Na, K, Rb, Be, Mg, Ca, Sr, Sc and Ti). By performing short MHM runs, we find that the proposed fullerene structures are not global minima. Our new lowest energy structures are significantly deformed and of much lower symmetry. These low energy structures spontaneously aggregate by forming chemical bonds when they are brought together. Therefore, it would be challenging to synthesize bulk materials made out of the theoretically postulated exohedrally decorated borospherenes such as B40M6 which might have technologically useful properties.Santanu SahaLuigi GenoveseStefan GoedeckerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Santanu Saha Luigi Genovese Stefan Goedecker Metastable exohedrally decorated Borospherene B40
description	Abstract The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated borospherene. We apply Minima Hopping Method (MHM), a global geometry optimization algorithm at the density functional level to check the stability of recently proposed exohedrally decorated borospherenes M6@B40 for (M = Li, Na, K, Rb, Be, Mg, Ca, Sr, Sc and Ti). By performing short MHM runs, we find that the proposed fullerene structures are not global minima. Our new lowest energy structures are significantly deformed and of much lower symmetry. These low energy structures spontaneously aggregate by forming chemical bonds when they are brought together. Therefore, it would be challenging to synthesize bulk materials made out of the theoretically postulated exohedrally decorated borospherenes such as B40M6 which might have technologically useful properties.
format	article
author	Santanu Saha Luigi Genovese Stefan Goedecker
author_facet	Santanu Saha Luigi Genovese Stefan Goedecker
author_sort	Santanu Saha
title	Metastable exohedrally decorated Borospherene B40
title_short	Metastable exohedrally decorated Borospherene B40
title_full	Metastable exohedrally decorated Borospherene B40
title_fullStr	Metastable exohedrally decorated Borospherene B40
title_full_unstemmed	Metastable exohedrally decorated Borospherene B40
title_sort	metastable exohedrally decorated borospherene b40
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/867c0aa3c86240bea6f718d780c4fb49
work_keys_str_mv	AT santanusaha metastableexohedrallydecoratedborosphereneb40 AT luigigenovese metastableexohedrallydecoratedborosphereneb40 AT stefangoedecker metastableexohedrallydecoratedborosphereneb40
_version_	1718388460192006144

Metastable exohedrally decorated Borospherene B40

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