铀酰
反铁磁性
石墨烯
化学
计算化学
材料科学
凝聚态物理
物理
纳米技术
铀
冶金
作者
Xiaokun Zhao,Changsu Cao,Jin‐Cheng Liu,Jun‐Bo Lu,Jun Li,Han‐Shi Hu
出处
期刊:Chemical Science
[The Royal Society of Chemistry]
日期:2022-01-01
卷期号:13 (29): 8518-8525
被引量:3
摘要
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*-5f δ -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.
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