Effect of Surface Functionalization on the Magnetization of Fe₃O₄ Nanoparticles by Hybrid Density Functional Theory Calculations.

ABSTRACT: Surface functionalization is found to prevent the reduction of saturation magnetization in magnetite nanoparticles, but the underlying mechanism is still to be clarified. Through a wide set of hybrid density functional theory (HSE06) calculations on Fe₃O₄ nanocubes, we explore the effects of the adsorption of various ligands (containing hydroxyl, carboxylic, phosphonic, catechol, and silanetriol groups), commonly used to anchor surfactants during synthesis or other species during chemical reactions, onto the spin and structural disorder, which contributes to the lowering of the nanoparticle magnetization. The spin-canting is simulated through a spin-flip process at octahedral Fe ions and correlated with the energy separation between O^2- 2p and Fe_Oct

SUBMITTER: Bianchetti E 

PROVIDER: S-EPMC9575150 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature