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Design of Superhalogens Using Core-Shells Structure Model


Superhalogen, having the electron affinity larger than that of any halogen, plays an important role in physical chemistry and materials design owing to its applications in hydrogen storage and lithium ion batteries. Inspired by the unique geometries and electronic properties of the II-VI/III-V cage clusters and especially the experimentally synthesized B12N12, herein we propose a core-shells structure model to design new superhalogens. The idea is assessed by ab initio calculations on the endohedral cage clusters X@B12N12 (X = F, Cl, Br) and many 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 the building block of Li-salt and hyperhalogen. Our findings highlight a new route for the discovery of superhalogens, providing useful building blocks for the bottom-up design of materials.

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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, Accepted Manuscript
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    Design of Superhalogens Using Core-Shells Structure Model

    Z. Liu, X. Liu and J. Zhao, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR06431D

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