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首页> 外文期刊>European journal of inorganic chemistry >B 3333 –– and B 3434 –– : Aromatic Planar Boron Clusters with a Hexagonal Vacancy
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B 3333 –– and B 3434 –– : Aromatic Planar Boron Clusters with a Hexagonal Vacancy

机译:B 33 33 - - 和b 34 34 - - :六边形空位的芳族平面硼簇

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摘要

> Systematic experimental and theoretical studies have shown that anionic boron clusters (B n – ) possess planar or quasi‐planar (2D) structures in a wide range of cluster size. The 2D structures consist of B 3 triangles often decorated with tetragonal and pentagonal defects. As n increases, hexagonal vacancies appear to be a key structural feature, which underlies the stability of borophenes. The correlation of the defects with cluster size is important to understand the stability and structural evolution of boron clusters. Here we report an investigation of the structures and chemical bonding of B 33 – and B 34 – using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. Global minimum searches reveal that the potential landscapes of B 33 – and B 34 – are dominated by 2D isomers. Comparisons between experiment and theory confirm that their global‐minimum structures are both 2D with a hexagonal vacancy ( C s B 33 – ) and ( C 1 B 34 – ), the latter being a chiral cluster. Bonding analyses indicate that the C s B 33 – cluster possesses ten delocalized π bonds, analogous to those in the polycyclic aromatic hydrocarbon C 19 H 11 – . Bonding analyses on the equivale
机译: >系统实验和理论研究表明,阴离子硼簇(B <亚> n - )具有平面或拟簇大小的准平面(2D)结构。 2D结构由B 3 三角形组成,通常用四方和五角形缺陷装饰。随着 n 的增加,六边形空位似乎是一个关键的结构特征,这是硼氏蛋白的稳定性下降。与簇大小的缺陷的相关性对于了解硼簇的稳定性和结构演化非常重要。在这里,我们使用光电子光谱法报告B 33 - 和b - 的结构和化学键合(PES)和密度泛函理论(DFT)计算。全局最小搜索显示B 33 - 和b 34 - 的潜在景观由2d异构体主导。实验与理论之间的比较证实,它们的全局最小结构均为六边形空位( C s b 33 - < / sup>)和( c 1 b 34 - ),后者是手性簇。键合分析表明 C s b 33 - 簇具有十个截面化π键,类似于那些多环芳烃C 19 H 11 - 。粘接分析等等

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