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.