Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane

We have extensively searched for a cyclic hydrogenated boron molecule that has a three-center two-electron bond at the center. Using first-principles calculations, we discovered a stable molecule of 2:4:6:8:-2H-1,5:1,5-μH-B(8)H(10) and propose its existence. This molecule can be regarded as a buildi...

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Detalles Bibliográficos
Autores principales: Ando, Yasunobu, Nakashima, Takeru, Yin, Heming, Tateishi, Ikuma, Zhang, Xiaoni, Tsujikawa, Yuki, Horio, Masafumi, Cuong, Nguyen Thanh, Okada, Susumu, Kondo, Takahiro, Matsuda, Iwao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920001/
https://www.ncbi.nlm.nih.gov/pubmed/36770892
http://dx.doi.org/10.3390/molecules28031225
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author Ando, Yasunobu
Nakashima, Takeru
Yin, Heming
Tateishi, Ikuma
Zhang, Xiaoni
Tsujikawa, Yuki
Horio, Masafumi
Cuong, Nguyen Thanh
Okada, Susumu
Kondo, Takahiro
Matsuda, Iwao
author_facet Ando, Yasunobu
Nakashima, Takeru
Yin, Heming
Tateishi, Ikuma
Zhang, Xiaoni
Tsujikawa, Yuki
Horio, Masafumi
Cuong, Nguyen Thanh
Okada, Susumu
Kondo, Takahiro
Matsuda, Iwao
author_sort Ando, Yasunobu
collection PubMed
description We have extensively searched for a cyclic hydrogenated boron molecule that has a three-center two-electron bond at the center. Using first-principles calculations, we discovered a stable molecule of 2:4:6:8:-2H-1,5:1,5-μH-B(8)H(10) and propose its existence. This molecule can be regarded as a building block for sheets of topological hydrogen boride (borophane), which was recently theoretically proposed and experimentally discovered. The electronic structure of the cyclic hydrogenated boron molecule is discussed in comparison with that of cyclic hydrogenated carbon molecules.
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spelling pubmed-99200012023-02-12 Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane Ando, Yasunobu Nakashima, Takeru Yin, Heming Tateishi, Ikuma Zhang, Xiaoni Tsujikawa, Yuki Horio, Masafumi Cuong, Nguyen Thanh Okada, Susumu Kondo, Takahiro Matsuda, Iwao Molecules Article We have extensively searched for a cyclic hydrogenated boron molecule that has a three-center two-electron bond at the center. Using first-principles calculations, we discovered a stable molecule of 2:4:6:8:-2H-1,5:1,5-μH-B(8)H(10) and propose its existence. This molecule can be regarded as a building block for sheets of topological hydrogen boride (borophane), which was recently theoretically proposed and experimentally discovered. The electronic structure of the cyclic hydrogenated boron molecule is discussed in comparison with that of cyclic hydrogenated carbon molecules. MDPI 2023-01-26 /pmc/articles/PMC9920001/ /pubmed/36770892 http://dx.doi.org/10.3390/molecules28031225 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ando, Yasunobu
Nakashima, Takeru
Yin, Heming
Tateishi, Ikuma
Zhang, Xiaoni
Tsujikawa, Yuki
Horio, Masafumi
Cuong, Nguyen Thanh
Okada, Susumu
Kondo, Takahiro
Matsuda, Iwao
Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title_full Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title_fullStr Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title_full_unstemmed Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title_short Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
title_sort prediction of a cyclic hydrogenated boron molecule as a promising building block for borophane
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920001/
https://www.ncbi.nlm.nih.gov/pubmed/36770892
http://dx.doi.org/10.3390/molecules28031225
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