期刊
NANOSCALE
卷 9, 期 47, 页码 18781-18787出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nr06431d
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资金
- National Natural Science Foundation of China [11604165, 11574040]
- Natural Science Foundation of Inner Mongolia [2016BS0104]
- Scientific Research Project of Universities in the Inner Mongolia Autonomous Region [NJZY006]
- Startup Project for the Introducing Doctor of Inner Mongolia University [21200-5145135]
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.
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