Experimental and First Principles' Characterization of Functionalized Magnetic Nanoparticles

Abstract

Magnetic iron oxide nanoparticles synthesized via co precipitation and thermal decomposition yielded largely monodisperse size distributions. Both methods produced a mixture of magnetite and maghemite. However CP NPs were indexed as magnetite-rich while TD yielded largely maghemite NPs. XRD-and TEM-measured diameters of the co-precipitated particles were approximately between 9 to 15 nm, while thermally decomposed diameters were in the range of 8 to 10 nm. FTIR spectra revealed no distinct differences in the bulk structure of the two systems. Based on the Density functional theory calculations and on HOMO-LUMO gap energies, we propose that ferric Fe is the state of preference by the surfactant in bidentate linkage.