Release Time:2019-03-11  Hits:

Indexed by: Journal Article

Date of Publication: 2017-12-21

Journal: NANOSCALE

Included Journals: SCIE

Volume: 9

Issue: 47

Page Number: 18781-18787

ISSN: 2040-3364

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.