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Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelect...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6961409/ https://www.ncbi.nlm.nih.gov/pubmed/31659166 http://dx.doi.org/10.1038/s41467-019-12877-0 |
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author | Li, Ruyi Wang, Yang |
author_facet | Li, Ruyi Wang, Yang |
author_sort | Li, Ruyi |
collection | PubMed |
description | Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelectronic cousins, carbon metallofullerenes do. Here, we demonstrate that Ti(BN)(n) ([Formula: see text] = 12–24) complexes have, unexpectedly, an exohedral structure instead of an endohedral one, which could be verified by collision-induced dissociation experiments. The predicted global minimum structures exhibit some common bonding features accounting for their high stability, and could be readily synthesized under typical conditions for generating BN nanoclusters. The Ti doping dramatically changes not only the cage topology, but the arrangement of B and N atoms, endowing the resultant compounds with potential for [Formula: see text] capture and nitrogen fixation. These findings may expand or alter the understanding of BN nanostructures functionalized with other transition metals. |
format | Online Article Text |
id | pubmed-6961409 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-69614092020-01-16 Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes Li, Ruyi Wang, Yang Nat Commun Article Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelectronic cousins, carbon metallofullerenes do. Here, we demonstrate that Ti(BN)(n) ([Formula: see text] = 12–24) complexes have, unexpectedly, an exohedral structure instead of an endohedral one, which could be verified by collision-induced dissociation experiments. The predicted global minimum structures exhibit some common bonding features accounting for their high stability, and could be readily synthesized under typical conditions for generating BN nanoclusters. The Ti doping dramatically changes not only the cage topology, but the arrangement of B and N atoms, endowing the resultant compounds with potential for [Formula: see text] capture and nitrogen fixation. These findings may expand or alter the understanding of BN nanostructures functionalized with other transition metals. Nature Publishing Group UK 2019-10-28 /pmc/articles/PMC6961409/ /pubmed/31659166 http://dx.doi.org/10.1038/s41467-019-12877-0 Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Li, Ruyi Wang, Yang Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes |
title | 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_short | 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 |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6961409/ https://www.ncbi.nlm.nih.gov/pubmed/31659166 http://dx.doi.org/10.1038/s41467-019-12877-0 |
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