预测环状氢化硼分子作为硼烷的有前途的构建块。

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

机构信息

CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8560, Ibaraki, Japan.

Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Chiba, Japan.

出版信息

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

DOI:10.3390/molecules28031225

PMID:36770892

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9920001/

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-BH 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.

摘要

我们已经广泛搜索具有中心三中心二电子键的环状氢化硼分子。使用第一性原理计算，我们发现了 2:4:6:8:-2H-1,5:1,5-μH-BH 的稳定分子，并提出了其存在的可能性。这种分子可以被看作是拓扑氢化硼（硼烷）片的构建块，最近已经有理论提出并实验发现。环状氢化硼分子的电子结构与环状氢化碳原子分子的电子结构进行了比较。