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Prediction of a Cyclic Hydrogenated Boron Molecule as a Promising Building Block for Borophane
Yasunobu Ando1, Takeru Nakashima1, Heming Yin2
1CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8560, 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.
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