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论文类型： 期刊论文

发表时间： 2017-12-21

发表刊物： NANOSCALE

收录刊物： SCIE

卷号： 9

期号： 47

页面范围： 18781-18787

ISSN号： 2040-3364

摘要： Superhalogens, which have larger electron affinity than any halogen, play an important role in physical chemistry and materials design because of their applications in hydrogen storage and lithium-ion batteries. Inspired by the unique geometries and electronic properties of II-VI/III-V cage clusters, particularly the experimentally synthesized B12N12, we propose a core-shell structure model to design new superhalogens. The idea is assessed by conducting ab initio calculations on endohedral cage clusters X@B12N12 (X = F, Cl, Br) and other similar systems. With an exceptionally large electron affinity of 5.36 eV, the stable F@B12N12 cluster behaves as a novel superhalogen that can serve as a building block for Li salts and hyperhalogens. The findings highlight a new route for the discovery of superhalogens and provide useful building blocks for the bottom-up design of materials.