
教授 博士生导师 硕士生导师
其他任职:三束材料改性教育部重点实验室主任
性别:男
毕业院校:南京大学
学位:博士
所在单位:物理学院
学科:凝聚态物理
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发布时间:2019-03-11
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.