engleski

Solvothermal synthesis of zinc oxide nanoparticles: A combined experimental and theoretical study

Zinc oxide particles were synthesized from zinc acetylacetonate in the presence of triethanolamine (TEA) and various alcoholic solvent, ethanol or octanol, at 170°C. The structural, optical and morphological characteristics of ZnO particles were monitored using X-ray powder diffraction (XRD), UV-Vis and FT-IR spectroscopies and field emission scanning electron microscopy (FE-SEM). The experimental findings were confirmed by means of DFT calculations which were obtained in nonpolar alcohol 1-octanol, as a follow up to our previous study in polar ethanol [9]. The nucleation and formation mechanism of ZnO nanoparticles is proposed considering the results obtained from a computational study of Gibbs free energies of ZnO−TEA molecular interactions (ΔG*INT) in various solvent system. The calculations revealed different binding affinities which initiated the nucleation processes of ZnO nanoparticles in the presence of alcohols of different size and polarity. The high chelating efficiency of TEA towards zinc with tetrahedral geometry is observed. The results of X-ray diffraction size-strain analysis indicate the presence of size anisotropy as well as a reduction in the ZnO crystallite size with the change of solvent from ethanol to 1-octanol (<10 nm).

Nanostructured materials ; oxide materials ; density functional calculations ; optical properties ; SEM ; X-ray diffraction

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