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

ABSTRACT: Since the discovery of the cage-like borospherenes D _2d B₄₀ ^-/0 and the first axially chiral borospherenes C ₃/C ₂ 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, we present herein two new axially chiral members C ₂ B₃₁ ⁺ (I) and C ₂ B₃₂ (VI) to the borospherene family. B₃₁ ⁺ (I) features two equivalent heptagons on the top and one octagon at the bottom on the cage surface, while B₃₂ (VI) possesses two equivalent heptagons on top and two equivalent hept

SUBMITTER: Pei L 

PROVIDER: S-EPMC9050388 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature