Molecular Structures of ZnO by Aggregates of Atoms and Interaction of Two Monolayers

Abstract

The first-principles calculations are useful for determining electronic and structural properties for a model that simulates a material composed of atomic clusters of ZnO through the analysis of interaction energies and charge distribution. The two-dimensional structural form of ZnO aggregates shows regularly flat hexagons obtained in models of 6, 27 and 54 atoms of Zinc and Oxygen. The structure of a three-dimensional system was determined by dynamics calculations by using the interaction of a pair of monolayers consisting of 108 atoms and as a result, a cage structure was formed from a cluster of Zn54 and O54 identifying only bond atoms at the ends that promote the union of monolayers. The stable structure shows modifications of the atomic bonds in whose centers hexagonal rings prevailed and at the arrangements of the end of triangles, squares, pentagons and even rings of 10 and 11 atoms were obtained. Atomic positions and charge distribution were analyzed based on the methodology used Density Functional Theory (DFT), with the becke88-LYP exchange and correlation functional.

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

“…The development of the family of M06 hybrid functionals is important for a range of applications in materials science [24], based on the results of calculations of ZnO structures and structural analysis, it is applied to different methodologies where it is observed that it produces high accuracy. The way to know the correspondence of a three-dimensional structure is done by means of geometry optimization calculations to determine the minimum energy structure [25]. The structural nature of the particles is represented by aggregates that form systems of atomic layers of minimum energy, and some studies show different types with a hexagonal structural shape, giving a more detailed perspective of the mechanism of bond formation for atomic systems.…”