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Unprecedented Prediction of a B(160) Cluster Stuffed by Dual-Icosahedron B(12)
[Image: see text] Serving as the premise to understand bulk allotropes, boron clusters have been intriguing experimentalists and theoreticians to study their geometries and chemical bonding. Here, we designed a complete core–shell B(160) cluster stuffed by two B(12) cores, which is energetically pre...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9686204/ https://www.ncbi.nlm.nih.gov/pubmed/36440138 http://dx.doi.org/10.1021/acsomega.2c05918 |
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author | Sai, Linwei Wu, Xue Li, Fengyu Zhao, Jingxiang |
author_facet | Sai, Linwei Wu, Xue Li, Fengyu Zhao, Jingxiang |
author_sort | Sai, Linwei |
collection | PubMed |
description | [Image: see text] Serving as the premise to understand bulk allotropes, boron clusters have been intriguing experimentalists and theoreticians to study their geometries and chemical bonding. Here, we designed a complete core–shell B(160) cluster stuffed by two B(12) cores, which is energetically preferable over the bilayer structure of the same size. The unprecedented peanutlike structure with C(i) symmetry has superior stability and exhibits superatomic electronic configuration and spherical aromaticity. Our theoretical work not only proposed the core–shell structure of dual icosahedrons for the first time but also indicated the multi-B(12) core–shell structural pattern in boron particles, bridging to boron crystalline structures. |
format | Online Article Text |
id | pubmed-9686204 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-96862042022-11-25 Unprecedented Prediction of a B(160) Cluster Stuffed by Dual-Icosahedron B(12) Sai, Linwei Wu, Xue Li, Fengyu Zhao, Jingxiang ACS Omega [Image: see text] Serving as the premise to understand bulk allotropes, boron clusters have been intriguing experimentalists and theoreticians to study their geometries and chemical bonding. Here, we designed a complete core–shell B(160) cluster stuffed by two B(12) cores, which is energetically preferable over the bilayer structure of the same size. The unprecedented peanutlike structure with C(i) symmetry has superior stability and exhibits superatomic electronic configuration and spherical aromaticity. Our theoretical work not only proposed the core–shell structure of dual icosahedrons for the first time but also indicated the multi-B(12) core–shell structural pattern in boron particles, bridging to boron crystalline structures. American Chemical Society 2022-11-09 /pmc/articles/PMC9686204/ /pubmed/36440138 http://dx.doi.org/10.1021/acsomega.2c05918 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Sai, Linwei Wu, Xue Li, Fengyu Zhao, Jingxiang Unprecedented Prediction of a B(160) Cluster Stuffed by Dual-Icosahedron B(12) |
title | Unprecedented Prediction
of a B(160) Cluster
Stuffed by Dual-Icosahedron B(12) |
title_full | Unprecedented Prediction
of a B(160) Cluster
Stuffed by Dual-Icosahedron B(12) |
title_fullStr | Unprecedented Prediction
of a B(160) Cluster
Stuffed by Dual-Icosahedron B(12) |
title_full_unstemmed | Unprecedented Prediction
of a B(160) Cluster
Stuffed by Dual-Icosahedron B(12) |
title_short | Unprecedented Prediction
of a B(160) Cluster
Stuffed by Dual-Icosahedron B(12) |
title_sort | unprecedented prediction
of a b(160) cluster
stuffed by dual-icosahedron b(12) |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9686204/ https://www.ncbi.nlm.nih.gov/pubmed/36440138 http://dx.doi.org/10.1021/acsomega.2c05918 |
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