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B-33(-) and B-34(-): Aromatic Planar Boron Clusters with a Hexagonal Vacancy
Chen, Qiang1,2; Li, Wei-Li; Zhao, Xiao-Yun1; Li, Hai-Ru1; Feng, Lin-Yan1; Zhai, Hua-Jin1; Li, Si-Dian1; Wang, Lai-Sheng3
AbstractSystematic 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 bonds, analogous to those in the polycyclic aromatic hydrocarbon C19H11-. Bonding analyses on the equivalent closed-shell B-34(2-) species show that its 12 delocalized bonds consist of two separate aromatic systems: nine exterior and three interior bonds.
KeywordBoron Cluster Compounds Photoelectron Spectroscopy Density Functional Calculations Chemical Bonding Borophenes
Indexed BySCI
Document Type期刊论文
Affiliation1.Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Shanxi, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
3.Brown Univ, Dept Chem, Providence, RI 02912 USA
Recommended Citation
GB/T 7714
Chen, Qiang,Li, Wei-Li,Zhao, Xiao-Yun,et al. B-33(-) and B-34(-): Aromatic Planar Boron Clusters with a Hexagonal Vacancy[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2017(38-39):4546-4551.
APA Chen, Qiang.,Li, Wei-Li.,Zhao, Xiao-Yun.,Li, Hai-Ru.,Feng, Lin-Yan.,...&Wang, Lai-Sheng.(2017).B-33(-) and B-34(-): Aromatic Planar Boron Clusters with a Hexagonal Vacancy.EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(38-39),4546-4551.
MLA Chen, Qiang,et al."B-33(-) and B-34(-): Aromatic Planar Boron Clusters with a Hexagonal Vacancy".EUROPEAN JOURNAL OF INORGANIC CHEMISTRY .38-39(2017):4546-4551.
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