Effect of Organic Coating Variation on the Electric and Magnetic Behavior of Ferrite Nanoparticles

IF 3.7 Q2 CHEMISTRY, PHYSICAL ACS Physical Chemistry Au Pub Date : 2023-10-19 DOI:10.1021/acsphyschemau.3c00026
Nikolaos Ntallis,  and , Kalliopi N. Trohidou*, 
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Abstract

Organic ligand coatings can modify the surface properties of nanoparticles. With the proper choice of the type of nanoparticles and of the ligand, a targeted modification can be achieved that is suitable for specific applications. In the present work, we employ density functional theory calculations with Hubbard corrections (DFT + U) to treat localized states in order to investigate the magnetic and electrostatic properties of ferrite nanoparticles (CoFe2O4 and Fe2O3) covered with COOH-terminated [oleic acid (OA)] and OH-terminated [diethylene glycol (DEG)] ligands by varying the ligands coverage. OA results in a decrease of the mean magnetic moment for both particles as the coating coverage increases. The magnetic anisotropy (MAE) significantly decreases for CoFe2O4, whereas for Fe2O3 a significant increase of MAE is found as the OA coverage percentage increases. For DEG, the variation of both types of nanoparticles in the magnetic moment and the magnetic anisotropy is not significant since DEG shows a weaker attachment on the surface. As COOH shows a larger percentage of covalent bonding than OH, a larger amount of charge is transferred to both particles when OA is attached on their surface. In this case, the particles possess a higher charge, and thus they can produce a larger electrostatic potential in the neighborhood independently of the screening by the coating. Thus, the repulsive Coulombic forces are enhanced mainly in the OA coating case, resulting in an enhancement of their colloidal stability.

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有机涂层变化对铁氧体纳米颗粒电磁性能的影响
有机配体涂层可以修饰纳米颗粒的表面性质。通过适当选择纳米颗粒和配体的类型,可以实现适合特定应用的靶向修饰。在本研究中,我们采用带有Hubbard校正(DFT + U)的密度泛函理论计算来处理局域态,以便通过改变配体覆盖率来研究末端羧酸[油酸(OA)]和末端羧酸[二甘醇(DEG)]覆盖的铁氧体纳米粒子(CoFe2O4和Fe2O3)的磁性和静电性能。随着涂层覆盖率的增加,OA导致两种粒子的平均磁矩减小。CoFe2O4的磁各向异性(MAE)显著降低,而Fe2O3的磁各向异性(MAE)随着OA覆盖率的增加而显著增加。对于DEG,两种类型的纳米粒子的磁矩和磁各向异性的变化不显著,因为DEG在表面表现出较弱的附着。由于COOH的共价键比例比OH大,所以当OA附着在两个粒子表面时,它们都携带了更多的电荷。在这种情况下,颗粒具有更高的电荷,因此它们可以在邻近区域产生更大的静电势,而不受涂层的屏蔽。因此,排斥库仑力主要在OA涂层情况下增强,导致其胶体稳定性增强。
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CiteScore
3.70
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期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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