{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Bianchetti E"],"funding":["European Research Council"],"pagination":["9348-9354"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9575150"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["13(40)"],"pubmed_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 Fe<sub>3</sub>O<sub>4</sub> 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<sup>2-</sup> 2p and Fe<sub>Oct</s"],"journal":["The journal of physical chemistry letters"],"pubmed_title":["Effect of Surface Functionalization on the Magnetization of Fe<sub>3</sub>O<sub>4</sub> Nanoparticles by Hybrid Density Functional Theory Calculations."],"pmcid":["PMC9575150"],"funding_grant_id":["647020"],"pubmed_authors":["Di Valentin C","Bianchetti E"],"additional_accession":[]},"is_claimable":false,"name":"Effect of Surface Functionalization on the Magnetization of Fe<sub>3</sub>O<sub>4</sub> Nanoparticles by Hybrid Density Functional Theory Calculations.","description":"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 Fe<sub>3</sub>O<sub>4</sub> 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<sup>2-</sup> 2p and Fe<sub>Oct</s","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Oct","modification":"2025-04-18T22:54:24.243Z","creation":"2025-04-07T10:40:59.31Z"},"accession":"S-EPMC9575150","cross_references":{"pubmed":["36190176"],"doi":["10.1021/acs.jpclett.2c02186"]}}