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

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

doi:10.3390/molecules28031225

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

Molecules. 2023 Jan 26;28(3):1225. doi: 10.3390/molecules28031225.

Authors

Affiliations

¹ CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8560, Ibaraki, Japan.
² Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, Japan.
³ RIKEN Center for Emergent Matter Science, Wako 351-0198, Saitama, Japan.
⁴ Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573, Ibaraki, Japan.

Abstract

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-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.

Keywords: boron; calculation; hydrogenated boron.

Grants and funding

This research was funded by JST, CREST Grant Number JPMJCR21O4, Japan, and by JSPS KAKENHI Grant Numbers JP19H04398 and JP18H03874.