Synthesis, morphological, structural, functional, optical and computational properties of nickel oxide nanoparticles using hydrothermal method

Abstract

In this work, hydrothermal synthesis of NiO nanoparticles in aqueous solutions at higher temperatures was used. An investigation of its optical and electrical capabilities might be done in many ways. As a result, the size and structure of NiO nanoparticles were characterised using a scanning electron microscope. A powder X-ray diffractometer was used to measure experimentally the crystallite grain size and dislocation density, which were computed using the Scherer formula. The functional groups of the title nanoparticles were easily distinguishable in the FTIR spectrum. After optical absorption analyses, NiO nanoparticles were shown to have optimised UV-Visible transmittance. The density functional theory (B3LYP) was used to compute the bonding of molecular properties of NiO in the ground state using the basis sets 6-311+G (d, p) and 6-311++G (d, p). There is evidence of charge transfer in molecules based on the computed molecular electrostatic potential (MESP), Thermodynamic properties, HOMO and LUMO energies determined. The scientific applications of this NiO nanomaterial would be well served by this material.