Synthesis, characterizations and quantum chemical calculations of the spinel structure of Fe_3O_4 nanoparticles

摘要

Recently, attractive Fe_3O_4 NPs have been developed as emerging materials for its broad scope use in various fields. In this era, preparation of Fe_3O_4 NPs with attractive properties and high-energy potential applications are deeply demanded. In general, the spinel type of Fe_3O_4 NPs showed many attractive fields of soft magnetic applications. Spinel Fe_3O_4 NPs are synthesized by simple co-precipitation and characterized using TG/DTA, XRD, FT-IR, FE-SEM, HR-TEM and VSM. The crystallinity of ferric oxide NPs belongs to the cubic type which is confirmed by XRD. FE-SEM image indicates the morphological analysis of a uniform particle distribution with a mean crystallite size of 14 nm can be seen which is confirmed by HR-TEM. In addition, spinel Fe_3O_4 NPs ferromagnetic order at the low magnetic field strength is confirmed by VSM. Theoretical investigations of the metal oxide complex were done by utilizing a DFT/ B3LYP/LANL2DZ basis set. The optimized bond parameters (bond lengths, bond angles and dihedral angles) were determined utilizing identical level of basis set. The NLO properties of the title compound were calculated utilizing a first-order hyperpolarizability calculation. The Homo-Lumo, which clarifies the possible charge transfer, happens inside the atom. MEP gives the visual account in chemically dynamic sites and comparative reactivity of atoms. Moreover, Mulliken atomic charges were also estimated and analyzed.