title: Cage-Like B41 (+) and B42 (2+) : New Chiral Members of the Borospherene Family.
abstract: The newly discovered borospherenes B40 (-/0) and B39 (-) mark the onset of a new class of boron nanostructures. Based on extensive first-principles calculations, we introduce herein two new chiral members to the borospherene family: the cage-like C1 B41 (+) (1) and C2 B42 (2+) (2), both of which are the global minima of the systems with degenerate enantiomers. These chiral borospherene cations are composed of twelve interwoven boron double chains with six hexagonal and heptagonal faces and may be viewed as the cuborenes analogous to cubane (C8 H8 ). Chemical bonding analyses show that there exists a three-center two-electron σ bond on each B3 triangle and twelve multicenter two-electron π bonds over the σ skeleton. Molecular dynamics simulations indicate that C1 B41 (+) (1) fluctuates above 300 K, whereas C2 B42 (2+) (2) remains dynamically stable. The infrared and Raman spectra of these borospherene cations are predicted to facilitate their experimental characterizations.
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).|Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000 (China).
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Su-Yan
authors.initials: SY
authors.lastname: Zhang
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Hui
authors.initials: H
authors.lastname: Bai
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Wen-Juan
authors.initials: WJ
authors.lastname: Tian
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Ting
authors.initials: T
authors.lastname: Gao
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Hai-Ru
authors.initials: HR
authors.lastname: Li
authors.affiliation: Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000 (China).
authors.forename: Chang-Qing
authors.initials: CQ
authors.lastname: Miao
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China).
authors.forename: Yue-Wen
authors.initials: YW
authors.lastname: Mu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China). luhg@sxu.edu.cn.
authors.forename: Hai-Gang
authors.initials: HG
authors.lastname: Lu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China). hj.zhai@sxu.edu.cn.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China). lisidian@sxu.edu.cn.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li
keywords: borospherene; chirality; delocalization; first-principles theory; geometrical and electronic structures