Long-Range Magnetic Order in Nickel Hydroxide-Functionalized Graphene Quantum Dots

0567275 - ÚFM 2024 RIV US eng J - Článek v odborném periodiku
Michal, L. - Roy, R. - Holec, D. - Gómez, I. J. - Pizúrová, Naděžda - Nečas, D. - Dolečková, A. - Medalová, J. - Lepcio, P. - Zajíčková, L.
Long-Range Magnetic Order in Nickel Hydroxide-Functionalized Graphene Quantum Dots.
Journal of Physical Chemistry Letters. Roč. 13, č. 49 (2022), s. 11536-11542. ISSN 1948-7185
Institucionální podpora: RVO:68081723
Klíčová slova: total-energy calculation * carbon * nanoprobe
Obor OECD: Physical chemistry
Impakt faktor: 5.7, rok: 2022
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02964

In this work, we demonstrate the prospect of chemically synthesizing transition metal (Ni) doped magnetic graphene quantum dots (GQDs) with the sole aim of shedding light on their magnetic properties. Our results show that adsorption of nickel hydroxide on predominantly paramagnetic GQDs reveals antiferromagnetic ordering in the M-T profile around 10 K with change of the spin exchange coupling deviating from J = 1/2 to J = 1, mainly arising from the d-p mixing hybridization between the p orbital of carbon from the GQD and the d orbital of Ni. Furthermore, our results are well complemented by ab initio simulations showing asymmetry of the up and down spins around the Fermi level for nickel hydroxide-doped GQDs with long-range spin polarization. Furthermore, the magnitude of the net magnetic moment generated for doped GQDs on the carbon atoms is found to be site-dependent (surface or edge).
Trvalý link: https://hdl.handle.net/11104/0338549