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Open AccessArticle

Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents

1
Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid, Spain
2
Departamento de Matemáticas y Computación, Universidad de Burgos, 09006 Burgos, Spain
3
Instituto de Física, Universidad Autónoma de San Luis Potosí, San Luis Potosí 78290, Mexico
*
Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(9), 1814; https://doi.org/10.3390/nano10091814
Received: 10 August 2020 / Revised: 1 September 2020 / Accepted: 4 September 2020 / Published: 11 September 2020
(This article belongs to the Special Issue Simulation and Modeling of Nanomaterials)
Transition-metal oxide nanoparticles are relevant for many applications in different areas where their superparamagnetic behavior and low blocking temperature are required. However, they have low magnetic moments, which does not favor their being turned into active actuators. Here, we report a systematical study, within the framework of the density functional theory, of the possibility of promoting a high-spin state in small late-transition-metal oxide nanoparticles through alloying. We investigated all possible nanoalloys AnxBxOm (A, B = Fe, Co, Ni; n = 2, 3, 4; 0xn) with different oxidation rates, m, up to saturation. We found that the higher the concentration of Fe, the higher the absolute stability of the oxidized nanoalloy, while the higher the Ni content, the less prone to oxidation. We demonstrate that combining the stronger tendency of Co and Ni toward parallel couplings with the larger spin polarization of Fe is particularly beneficial for certain nanoalloys in order to achieve a high total magnetic moment, and its robustness against oxidation. In particular, at high oxidation rates we found that certain FeCo oxidized nanoalloys outperform both their pure counterparts, and that alloying even promotes the reentrance of magnetism in certain cases at a critical oxygen rate, close to saturation, at which the pure oxidized counterparts exhibit quenched magnetic moments. View Full-Text
Keywords: magnetism; transition-metal oxide clusters; DFT calculations; structure; electronic properties magnetism; transition-metal oxide clusters; DFT calculations; structure; electronic properties
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MDPI and ACS Style

Aguilera-del-Toro, R.H.; Torres, M.B.; Aguilera-Granja, F.; Vega, A. Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents. Nanomaterials 2020, 10, 1814. https://doi.org/10.3390/nano10091814

AMA Style

Aguilera-del-Toro RH, Torres MB, Aguilera-Granja F, Vega A. Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents. Nanomaterials. 2020; 10(9):1814. https://doi.org/10.3390/nano10091814

Chicago/Turabian Style

Aguilera-del-Toro, Rodrigo H.; Torres, María B.; Aguilera-Granja, Faustino; Vega, Andrés. 2020. "Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents" Nanomaterials 10, no. 9: 1814. https://doi.org/10.3390/nano10091814

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