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
Descripción
Sumario: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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