Be3B11− cluster: a dynamically fluxional beryllo-borospherene

Abstract

The beryllium-doped Be₃B₁₁⁻ cluster has two nearly isoenergetic isomers, adopting the smallest trihedral spherical geometries with a boron single-chain skeleton. The B₁₁ skeleton in the global minimum (C_2v, ¹A₁) comprises three conjoined boron rings (one B₈/two B₇) on the waist, sharing two B₃ equilateral triangles at the top and bottom, respectively. However, the local minimum (C_s, ¹A′) has one deformed B₄ pyramid at the top. The drastic structural transformation of B₁₁ skeletons from perfectly planar B₁₁ clusters mainly profited from robust electrostatic interaction between Be atoms and B₁₁ skeletons. The dynamic simulations suggest that two species can interconvert via a novel mechanism, that is “triangle-pyramid-triangle”, which facilitates the free migration of boron atoms in the B₁₁ skeleton, thereby showing the fascinating dynamic fluxionality. The chemical bonding analyses reveal that the B₁₁ skeleton is covered by two types of delocalized π bonds in an orthogonal direction, which leads to its spherical aromaticity.