Issue 29, 2022

Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism

Abstract

Versatile graphene-like two-dimensional materials with s-, p- and d-block elements have aroused significant interest because of their extensive applications while there is a lack of such materials with f-block elements. Herein we report a unique one composed of the f-block element moiety of uranyl (UO22+) through a global-minimum structure search. Its geometry is found to be similar to that of graphene with a honeycomb-like hexagonal unit composed of six uranyl ligands, where each uranyl is bridged by two superoxido groups and a pair of hydroxyl ligands. All the uranium and bridging oxygen atoms form an extended planar 2D structure, which shows thermodynamic, kinetic and thermal stabilities due to σ/π bonding as well as electrostatic interactions between ligands. Each superoxido ligand has one unpaired (2pπ*)1 electron and is antiferromagnetically coupled through uranyl bridges with 2pπ*–5fδ–2pπ* superexchange interactions, forming a rare type of one-dimensional Heisenberg chain with p-orbital antiferromagnetism, which might become valuable for application in antiferromagnetic spintronics.

Graphical abstract: Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism

Supplementary files

Article information

Article type
Edge Article
Submitted
08 Apr 2022
Accepted
23 May 2022
First published
26 May 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2022,13, 8518-8525

Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism

X. Zhao, C. Cao, J. Liu, J. Lu, J. Li and H. Hu, Chem. Sci., 2022, 13, 8518 DOI: 10.1039/D2SC02017C

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