B-33(-) and B-34(-): Aromatic Planar Boron Clusters with a Hexagonal Vacancy
文献类型：期刊论文
| 作者 | Chen, Qiang1,2; Li, Wei-Li; Zhao, Xiao-Yun1; Li, Hai-Ru1; Feng, Lin-Yan1; Zhai, Hua-Jin1; Li, Si-Dian1; Wang, Lai-Sheng3 |
| 刊名 | EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2017-10-25 |
| 期号 | 38-39页码:4546-4551 |
| 关键词 | Boron Cluster Compounds Photoelectron Spectroscopy Density Functional Calculations Chemical Bonding Borophenes |
| 英文摘要 | 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 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. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41283]  |
| 专题 | 化学研究所_分子动态与稳态结构实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。