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<sub>8</sub>H<sub>10</sub> and propose its existence....
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/3/1225 |
| _version_ | 1797623801888899072 |
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| author | Yasunobu Ando Takeru Nakashima Heming Yin Ikuma Tateishi Xiaoni Zhang Yuki Tsujikawa Masafumi Horio Nguyen Thanh Cuong Susumu Okada Takahiro Kondo Iwao Matsuda |
| author_facet | Yasunobu Ando Takeru Nakashima Heming Yin Ikuma Tateishi Xiaoni Zhang Yuki Tsujikawa Masafumi Horio Nguyen Thanh Cuong Susumu Okada Takahiro Kondo Iwao Matsuda |
| author_sort | Yasunobu Ando |
| collection | DOAJ |
| 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<sub>8</sub>H<sub>10</sub> 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. |
| first_indexed | 2024-03-11T09:33:55Z |
| format | Article |
| id | doaj.art-fe15b52358734b649fb0dc53cefd519b |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T09:33:55Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-fe15b52358734b649fb0dc53cefd519b2023-11-16T17:29:25ZengMDPI AGMolecules1420-30492023-01-01283122510.3390/molecules28031225Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for BorophaneYasunobu Ando0Takeru Nakashima1Heming Yin2Ikuma Tateishi3Xiaoni Zhang4Yuki Tsujikawa5Masafumi Horio6Nguyen Thanh Cuong7Susumu Okada8Takahiro Kondo9Iwao Matsuda10CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8560, Ibaraki, JapanCD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8560, Ibaraki, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, JapanRIKEN Center for Emergent Matter Science, Wako 351-0198, Saitama, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, JapanFaculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573, Ibaraki, JapanFaculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573, Ibaraki, JapanFaculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573, Ibaraki, JapanInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, JapanWe 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<sub>8</sub>H<sub>10</sub> 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.https://www.mdpi.com/1420-3049/28/3/1225boronhydrogenated boroncalculation |
| spellingShingle | Yasunobu Ando Takeru Nakashima Heming Yin Ikuma Tateishi Xiaoni Zhang Yuki Tsujikawa Masafumi Horio Nguyen Thanh Cuong Susumu Okada Takahiro Kondo Iwao Matsuda Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane Molecules boron hydrogenated boron calculation |
| 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 | boron hydrogenated boron calculation |
| url | https://www.mdpi.com/1420-3049/28/3/1225 |
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