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Onion-Like Inorganic Fullerenes from a Polyhedral Perspective
Published in Klaus D. Sattler, st Century Nanoscience – A Handbook, 2020
Ch. Chang, A. B. C. Patzer, D. Sülzle, H. Bauer
Inorganic fullerenes consisting of boron with or without a possible central atom have been studied extensively. The results show that boron generally prefers planar (2D) arrangements rather than polyhedral cage-like structures (Yang et al. 2017). The first all-boron 3D cage computationally predicted and experimentally observed was B40 and its anion B40− named borospherene (Zhai et al. 2014; Martínez-Guajardo et al. 2015; Pan et al. 2018).
Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaB n (n = 1–12) clusters
Published in Molecular Physics, 2023
Yuan Yuan Li, Yan Fei Hu, Qi Lai, Yu Quan Yuan, Teng Xin Huang, Qing Yang Li, Hong Bin Huang
Boron is the first element that owns a p electron in the periodic table, and possesses the 2s22p1 type of electron configuration; owing to its electron deficiency as well as the shorter covalent radius, the pure boron clusters, and its doped clusters present a diverse variety of architectures, of which are accompanied by novelty physicochemical property. Over the years, researchers devoted themselves to adopting the ways of experimental methods and theoretical calculations to expected to figure out the nature of boron clusters. The works on medium and small-sized boron clusters indicated a basic tendency that the ground state configurations of pure neutral boron clusters maintain the planar and quasi-planar formations when the atomic number is less than 20, except B14 [1] cluster. Research showed the Bn clusters change into double ring structures when n = 20, 22, 24, 26, 27 [2–4]; meanwhile, the B20 cluster that owns high symmetry and aromatics is a turning point of the transformation from 2D to 3D, while this change point of the and clusters is about n = 25 and n = 16 respectively [5–12]. As the atomic size continues to increase, the borospherene configurations appear at B38, B40, and B80 [13,14], et al. B38 cluster is the first theoretically predicted borospherene, which is more stable than its planar and tubular structures. The B40 cluster was found in 2014 [15,16], which represents the D2h high symmetry cage-like structure, making it possible to be used as molecular devices for various metal doping as well as chemical modification. The discovery of borospherene vastly broadens the application prospect of pure boron clusters in hydrogen storage, semiconductor, superconductivity, and catalysis et al. [17,18]. From a general view, the small-sized boron clusters keep the planar structures essentially to maintain the stability of the system, but the medium-sized boron clusters emerge the situation of the competition of the 3D configurations with 2D formations; among those clusters, many of them have delocalised electronic structure and good aromaticity, which offer a unique idea for the design of neoteric materials. The structural evolution law reveals the variety and complexity of pure boron clusters, which are worthy of deeper explorations and guides for later research.