分享到:
New design principle of superhalogens
发布者: 周健 | 2022-06-27 | 207

Superatoms have been deeply explored and considered for both fundamental building blocks of supra-structures and baby crystals to understand how bulk materials grow. Among all kinds of superatoms, superhalogen that mimicks halogen elements (F, Cl, Br, and I) are one of the most studied moieties. Almost all previously designed and explored superatoms rely on electron counting rules. The chemical formula is MXk+1, where M serves as a central metal cation. This has been over 40 years. In our recent work, we propose an entirely different design strategy that does not require either electron counting rules or metal cation. The scheme is to put a halogen (or halogen like moiety) as seed, and wrap it with a closed shell cage that helps electron delocalization. Then the electron affinity of such cluster could greatly enhance. We, Qianqian Xue and collaborated with Prof. Mingmin Zhong and Prof. Jena, screened various such superhalogen, and examined their potential application for lithium ion battery electrolyte anions. For more details, see our paper at https://pubs.acs.org/doi/10.1021/acs.jpca.2c02530.