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One-dimensional carbon chains encapsulated in hollandite
One-dimensional carbon chains are highly reactive allotropes that are stabilized inside the protective environment of carbon nanotubes. Here we show that carbon chains can be encapsulated in metal oxides containing open structural channels, exemplified by hollandite α-MnO(2). The α-MnO(2) channels s...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10547843/ https://www.ncbi.nlm.nih.gov/pubmed/37789060 http://dx.doi.org/10.1038/s42004-023-01011-3 |
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author | Polfus, Jonathan M. |
author_facet | Polfus, Jonathan M. |
author_sort | Polfus, Jonathan M. |
collection | PubMed |
description | One-dimensional carbon chains are highly reactive allotropes that are stabilized inside the protective environment of carbon nanotubes. Here we show that carbon chains can be encapsulated in metal oxides containing open structural channels, exemplified by hollandite α-MnO(2). The α-MnO(2) channels stabilize cumulene chains due to their structural commensurability, whereas the triple bonds in polyyne chains exhibit excessive steric repulsion to the oxide ions bordering the channel. Cumulene exhibits an interaction energy of only 0.065 eV per carbon atom, obtained by first-principles calculations, which is significantly more favorable than for encapsulation in a similarly sized carbon nanotube. Encapsulation of carbon chains is associated with lateral expansion of the α-MnO(2) channel and polarization of the manganese and oxygen charge densities adjacent to the chains. Accordingly, the interaction energy is governed by a balance between van der Waals attraction and steric repulsion between the materials. |
format | Online Article Text |
id | pubmed-10547843 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-105478432023-10-05 One-dimensional carbon chains encapsulated in hollandite Polfus, Jonathan M. Commun Chem Article One-dimensional carbon chains are highly reactive allotropes that are stabilized inside the protective environment of carbon nanotubes. Here we show that carbon chains can be encapsulated in metal oxides containing open structural channels, exemplified by hollandite α-MnO(2). The α-MnO(2) channels stabilize cumulene chains due to their structural commensurability, whereas the triple bonds in polyyne chains exhibit excessive steric repulsion to the oxide ions bordering the channel. Cumulene exhibits an interaction energy of only 0.065 eV per carbon atom, obtained by first-principles calculations, which is significantly more favorable than for encapsulation in a similarly sized carbon nanotube. Encapsulation of carbon chains is associated with lateral expansion of the α-MnO(2) channel and polarization of the manganese and oxygen charge densities adjacent to the chains. Accordingly, the interaction energy is governed by a balance between van der Waals attraction and steric repulsion between the materials. Nature Publishing Group UK 2023-10-03 /pmc/articles/PMC10547843/ /pubmed/37789060 http://dx.doi.org/10.1038/s42004-023-01011-3 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/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/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Polfus, Jonathan M. One-dimensional carbon chains encapsulated in hollandite |
title | One-dimensional carbon chains encapsulated in hollandite |
title_full | One-dimensional carbon chains encapsulated in hollandite |
title_fullStr | One-dimensional carbon chains encapsulated in hollandite |
title_full_unstemmed | One-dimensional carbon chains encapsulated in hollandite |
title_short | One-dimensional carbon chains encapsulated in hollandite |
title_sort | one-dimensional carbon chains encapsulated in hollandite |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10547843/ https://www.ncbi.nlm.nih.gov/pubmed/37789060 http://dx.doi.org/10.1038/s42004-023-01011-3 |
work_keys_str_mv | AT polfusjonathanm onedimensionalcarbonchainsencapsulatedinhollandite |