Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters

Abstract

In this work, we have observed that some chiral boron clusters (B16−, B20−, B24−, and B28−) can simultaneously have helical molecular orbitals and helical spin densities; these seem to be the first compounds discovered to have this intriguing property. We show that chiral Jahn–Teller distortion of quasi-planar boron clusters drives the formation of the helical molecular spin densities in these clusters and show that elongation/enhancement in helical molecular orbitals can be achieved by simply adding more building blocks via a linker. Aromaticity of these boron clusters is discussed. Chiral boron clusters may find potential applications in spintronics, such as molecular magnets.

Keywords

• Jahn–Teller effect
• helical spin density
• helical molecular orbital
• boron clusters