European Journal of Inorganic Chemistry
European Journal of Inorganic Chemistry
5 years ago

B33– and B34–: Aromatic Planar Boron Clusters with a Hexagonal Vacancy

B33– and B34–: Aromatic Planar Boron Clusters with a Hexagonal Vacancy
Hua-Jin Zhai, Xiao-Yun Zhao, Lai-Sheng Wang, Wei-Li Li, Lin-Yan Feng, Hai-Ru Li, Qiang Chen, Si-Dian Li
Systematic experimental and theoretical studies have shown that anionic boron clusters (Bn–) possess planar or quasi-planar (2D) structures in a wide range of cluster size. The 2D structures consist of B3 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 B33– and B34– using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. Global minimum searches reveal that the potential landscapes of B33– and B34– are dominated by 2D isomers. Comparisons between experiment and theory confirm that their global-minimum structures are both 2D with a hexagonal vacancy (Cs B33–) and (C1 B34–), the latter being a chiral cluster. Bonding analyses indicate that the Cs B33– cluster possesses ten delocalized π bonds, analogous to those in the polycyclic aromatic hydrocarbon C19H11–. Bonding analyses on the equivalent closed-shell B342– species show that its 12 delocalized π bonds consist of two separate aromatic systems: nine exterior and three interior π bonds.A joint photoelectron spectroscopy and theoretical study is used to probe the structures and chemical bonding of the B33– and B34– clusters. Both clusters are found to be planar with a hexagonal vacancy, providing key links in understanding the structural evolution of boron clusters. Chemical bonding analyses show that both clusters are aromatic with π bonding similar to polyaromatic hydrocarbons.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/ejic.201700573

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.