Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters

Author:

Zhao Dongbo1ORCID,Zhao Yilin2,Xu Tianlv3,He Xin4,Hu Shankai1,Ayers Paul W.2ORCID,Liu Shubin56ORCID

Affiliation:

1. Institute of Biomedical Research, Yunnan University, Kunming 650500, China

2. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada

3. College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China

4. Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao 266237, China

5. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA

6. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA

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.

Funder

National Natural Science Foundation of China

Yunnan Fundamental Research Projects

start-up funding of Yunnan University

High Level Talents Special Support Plan

Digital Research Alliance of Canada

Publisher

MDPI AG

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