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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Bibliographic Details
Main Authors: Yasunobu Ando, Takeru Nakashima, Heming Yin, Ikuma Tateishi, Xiaoni Zhang, Yuki Tsujikawa, Masafumi Horio, Nguyen Thanh Cuong, Susumu Okada, Takahiro Kondo, Iwao Matsuda
Format: Article
Language:English
Published: MDPI AG 2023-01-01
Series:Molecules
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Online Access:https://www.mdpi.com/1420-3049/28/3/1225
Description
Summary: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.
ISSN:1420-3049