Structural Properties of Aluminum Doped with Zinc Oxide (ZnO) Nanoparticle Theoretical study by Gaussian 09 program

Abstract

Abstract 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.