Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedra...

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Autores principales:	Ruyi Li, Yang Wang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/6e39f13054a84e14a5dd4554b7c81b03
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spelling	oai:doaj.org-article:6e39f13054a84e14a5dd4554b7c81b032021-12-02T16:57:19ZModification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes10.1038/s41467-019-12877-02041-1723https://doaj.org/article/6e39f13054a84e14a5dd4554b7c81b032019-10-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-12877-0https://doaj.org/toc/2041-1723Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedral ones.Ruyi LiYang WangNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Ruyi Li Yang Wang Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
description	Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedral ones.
format	article
author	Ruyi Li Yang Wang
author_facet	Ruyi Li Yang Wang
author_sort	Ruyi Li
title	Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
title_short	Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
title_full	Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
title_fullStr	Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
title_full_unstemmed	Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
title_sort	modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/6e39f13054a84e14a5dd4554b7c81b03
work_keys_str_mv	AT ruyili modificationofboronnitridenanocagesbytitaniumdopingresultsunexpectedlyinexohedralcomplexes AT yangwang modificationofboronnitridenanocagesbytitaniumdopingresultsunexpectedlyinexohedralcomplexes
_version_	1718382571070423040

Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

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