Abstract:

We have extensively searched for a cyclic hydrogenated boron molecule that has a threecenter 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-B8H10 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

Authors:

Ando Yasunobu, Nakashima Takeru, Yin Heming, Tateishi Ikuma, Zhang Xiaoni, Tsujikawa Yuki, Horio Masafumi, Cuong Thanh Nguyen, Okada Susumu, Kondo Takahiro and Matsuda Iwao

Published Online: 26 Jan 2023

Link: https://doi.org/10.3390/molecules28031225

To cite this article:
Yasunob, A., Takeru, A., Heming, Y.; Ikuma, T.; Xiaoni, Z.; Yuki, T.; Masafumi,H.; Nguyen, C. T. Sumumi, O.; Takahiro, K.; et al.
Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane.
Molecules 2023, 28, 1225.
https://doi.org/10.3390/molecules28031225