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Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster
Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials s...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9840632/ https://www.ncbi.nlm.nih.gov/pubmed/36641508 http://dx.doi.org/10.1038/s41598-023-28055-8 |
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author | Berisha, Avni |
author_facet | Berisha, Avni |
author_sort | Berisha, Avni |
collection | PubMed |
description | Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B(12)N(12) nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B(12)N(12). Furthermore, this is the first complete description of these radicals attaching to a surface of B(12)N(12) nanocage cluster. |
format | Online Article Text |
id | pubmed-9840632 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-98406322023-01-16 Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster Berisha, Avni Sci Rep Article Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B(12)N(12) nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B(12)N(12). Furthermore, this is the first complete description of these radicals attaching to a surface of B(12)N(12) nanocage cluster. Nature Publishing Group UK 2023-01-14 /pmc/articles/PMC9840632/ /pubmed/36641508 http://dx.doi.org/10.1038/s41598-023-28055-8 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Berisha, Avni Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title | Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title_full | Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title_fullStr | Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title_full_unstemmed | Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title_short | Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B(12)N(12) nanocage cluster |
title_sort | unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the b(12)n(12) nanocage cluster |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9840632/ https://www.ncbi.nlm.nih.gov/pubmed/36641508 http://dx.doi.org/10.1038/s41598-023-28055-8 |
work_keys_str_mv | AT berishaavni unravelingtheelectronicinfluenceandnatureofcovalentbondingofarylandalkylradicalsontheb12n12nanocagecluster |