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Mercury doped zinc oxide (ZnO:Hg) thin films deposited on glass substrate at 400 °C, prepared by Chemical Spry Pyrolysis (CSP) technique for (3,6, and 9)% doping concentrations, structural properties has been measured by X-Ray Diffraction (XRD) which reveals the structure of (ZnO:Hg) thin films have been found the hexagonal wurtzite structure, crystallite size increases for ZnO:Hg(3%) then decreases with the increase of doping concentration. Atomic Force Microscope (AFM) used to measure granularity distribution, roughness and grain size. Increase of mercury doping leads to increasing of sensitivity for CO2 gas.

In this research paper study effect of adding aluminum to Zinc Oxide (ZnO) nanoparticle various properties of the ground and excited electronic state of ZnO nanoparticle delve into theoretical methods of time-dependent on the density functional theory (TDDFT) was calculated from the Lee-Yang-Parr (B3LYP) by the Gaussian 09 programs. The structural and spectral characteristics enumerated of zinc oxide nanoparticle and a nanocomposite through additive the concentration of aluminum particles such as (ionization potential, electron affinity, electronegativity, hardness, and the electrophilic, density of states, IR spectra, and Raman spectra that showed a strong E2 mode a peak at nearly 323 cm-1 spectroscopy each calculated results by Gaussian 09 program which approximately with experimental results.

The results obtained from theoretical calculations using the Gaussian 09 program using density functional (DFT) theory through calculated each of structural, electronic, thermal, and mechanical properties such as Poisson’s ratio, Young’s modulus, and shear modulus from the elastic constants calculated for Ni2Ti. Also, that prepared these alloys and tested on people of both sexes to learn how important it is to improve orthodontic treatments and found that the results obtained in experimental and theoretical compatible to some extent.

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