Study the electronic properties in a ZnO cluster with the substitution of Aluminum to form Al- ZnO

Abstract

Abstract The substitution of aluminum atoms by Zinc in a Zn-O aggregate generates structural changes as a result of geometry optimization calculations, visualizing the changes in atomic positions to explain the bonds between atoms through relevant electrical properties, observing how the formation of tetrahedrons from the values of the electrostatic potentials as an evaluation to keep the forces that aluminum exerts on the oxygens, in addition to the analysis of the bond orders, the changes in the value of the electronic distribution are determined as an effect on the orbitals of frontier and have criteria of the phenomenon that occurs when zinc oxide is substituted. The calculations use a DFT level of theory to describe the electronic and structural properties applying the measure of electrical properties to determine changes in morphology.