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Issue 47, 2017
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Design of superhalogens using a core–shell structure model

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Abstract

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.

Graphical abstract: Design of superhalogens using a core–shell structure model

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Publication details

The article was received on 29 Aug 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7NR06431D
Citation: Nanoscale, 2017,9, 18781-18787
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    Design of superhalogens using a core–shell structure model

    Z. Liu, X. Liu and J. Zhao, Nanoscale, 2017, 9, 18781
    DOI: 10.1039/C7NR06431D

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