Sea-shell-like B31+and B32: two new axially chiral members of the borospherene family

• Published in: RSC Advances Vol. 10; no. 17; pp. 10129 - 10133
• Main Authors: Pei, Ling, Yan, Miao, Zhao, Xiao-Yun, Mu, Yue-Wen, Lu, Hai-Gang, Wu, Yan-Bo, Li, Si-Dian
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry (RSC) 10.03.2020; Royal Society of Chemistry; The Royal Society of Chemistry
• Subjects: Aromaticity; Boron; Cages; Chemistry; Computer simulation; Covalent bonds; Equivalence; First principles; Fullerenes; Molecular dynamics; Raman spectroscopy; simulation models; ultraviolet-visible spectroscopy

Since the discovery of the cage-like borospherenes D2d B40−/0 and the first axially chiral borospherenes C3/C2 B39−, a series of fullerene-like boron clusters in different charge states have been reported in theory. Based on extensive global minimum searches and first-principles theory calculations,...