Dataset Information

Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C₃N₄ nanosheets.

ABSTRACT: Ferromagnetic two-dimensional (2D) ultrathin nanosheets hold great promise for next generation electronics. Ferromagnetic metal-free materials that usually possess only an s/p electronic configuration with weak spin-orbit coupling and a large spin relaxation time, would play an important role in constructing future spintronic devices. However, the absence of an intrinsic spin ordering structure in most metal-free materials greatly hampers the widening scope of ferromagnetic 2D nanostructures as well as in-depth understanding of their ferromagnetic nature. Herein, the induction of intrinsic ferromagnetism in 2D metal-free g-C₃N₄ ultrathin nanosheets has been achieved through a new effective strategy whereby hydrogen dangling bonds are introduced. In our case, g-C₃N₄ ultrathin nanosheets with hydrogen dangling bonds showed obvious room temperature ferromagnetic behavior that could even be tuned by the concentration of hydrogen. This work will pave a new pathway to engineer the properties of 2D nanomaterial systems.

SUBMITTER: Xu K

PROVIDER: S-EPMC5435869 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

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Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C<sub>3</sub>N<sub>4</sub> nanosheets.

Xu Kun K Li Xiuling X Chen Pengzuo P Zhou Dan D Wu Changzheng C Guo Yuqiao Y Zhang Lidong L Zhao Jiyin J Wu Xiaojun X Xie Yi Y

Chemical science 20141001 1

Ferromagnetic two-dimensional (2D) ultrathin nanosheets hold great promise for next generation electronics. Ferromagnetic metal-free materials that usually possess only an s/p electronic configuration with weak spin-orbit coupling and a large spin relaxation time, would play an important role in constructing future spintronic devices. However, the absence of an intrinsic spin ordering structure in most metal-free materials greatly hampers the widening scope of ferromagnetic 2D nanostructures as ...[more]

PMID: 28580096

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Project description:We use first-principles calculations to show that the square symmetry of two-dimensional (2D) metal-organic frameworks (MOFs) made from octaamino-substituted phthalocyanines and square planar Ni2+ ions, which enable strong conjugation of π electrons, has a critical impact on the magnetic properties of the lattice. In particular, we predict the unexpected emergence of a rare high-temperature ferromagnetic half-metallic ground state in one case. Among charge neutral MOFs made from (2,3,9,10,16,17,23,24)-octaiminophthalocyanine (OIPc) metallated with divalent first-row transition metal ions (M-OIPc; M = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) and connected through square planar Ni-bisphenylenediimine moieties, NiMn-OIPc exhibits a half-metallic and ferromagnetic ground state with a large exchange energy resulting from the unique strong hybridization between the d/π orbitals of Mn, the Pc ring, and the Ni-bisphenylenediimine nodes. Notably, we show that for NiMn-OIPc there is a considerable difference between the ferromagnetic ordering temperature (Tc) predicted by a 2D Ising model, which exceeds 600 K, and a Tc of 170 K predicted by our more realistic Monte Carlo simulation that includes magnetic anisotropy. Critically, our simulations adopt two spin models that incorporate magnetic anisotropy in the form of exchange anisotropy and single-ion anisotropy. We further show that in the bulk, 2D layers of NiMn-OIPc adopt a slipped-parallel stacking configuration, and exhibit interlayer magnetic coupling that is sensitive to the relative in-plane displacement between adjacent layers. These results highlight the critical role of magnetic anisotropy in modeling the properties of 2D magnetic systems. More generally, it demonstrates that strong hybridization between open-shell ions and delocalized aromatic π systems with appropriate symmetry, combined with large magnetic anisotropy, will be an effective design strategy to realize ferromagnetic 2D MOFs with high Tc.

Dataset Information

Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C₃N₄ nanosheets.

Publications

Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C<sub>3</sub>N<sub>4</sub> nanosheets.

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Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C3N4 nanosheets.

Publications

Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C<sub>3</sub>N<sub>4</sub> nanosheets.

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OmicsDI is part of the ELIXIR infrastructure

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Hydrogen dangling bonds induce ferromagnetism in two-dimensional metal-free graphitic-C₃N₄ nanosheets.