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Multistep Dissociation of Fluorine Molecules under Extreme Compression.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Duan, Defang 
Liu, Zhengtao 
Lin, Ziyue 
Song, Hao 
Xie, Hui 

Abstract

All elements that form diatomic molecules, such as H_{2}, N_{2}, O_{2}, Cl_{2}, Br_{2}, and I_{2}, are destined to become atomic solids under sufficiently high pressure. However, as revealed by many experimental and theoretical studies, these elements show very different propensity and transition paths due to the balance of reduced volume, lone pair electrons, and interatomic bonds. The study of F under pressure can illuminate this intricate behavior since F, owing to its unique position on the periodic table, can be compared with H, with N and O, and also with other halogens. Nevertheless, F remains the only element whose solid structure evolution under pressure has not been thoroughly studied. Using a large-scale crystal structure search method based on first principles calculations, we find that, before reaching an atomic phase, F solid transforms first into a structure consisting of F_{2} molecules and F polymer chains and then into a structure consisting of F polymer chains and F atoms, a distinctive evolution with pressure that has not been seen in any other elements. Both intermediate structures are found to be metallic and become superconducting, a result that adds F to the elemental superconductors.

Description

Keywords

51 Physical Sciences

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

126

Publisher

American Physical Society (APS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)