First principle study of structure and electronic properties of (ZnO)n (n = 96, 120) nanoclusters

Density Functional Theory (DFT) calculations, employing the Generalized Gradient Approximation (GGA) along with Hubbard U corrections (GGA+U), were conducted to meticulously explore the structural and electronic properties of "magic" nanoclusters of (ZnO)n, (n = 96, 120), across various geometric configurations.Each nanocluster has undergone thorough optimization procedures to relax its structural geometry, followed by an in-depth investigation into its electronic structure properties.Our analysis revealed that for (ZnO)96 nanoclusters, the most stable configurations were characterized by fullerene-like hollow structures adhering to the rule of six isolated quadrangles.Conversely, for (ZnO)120 nanoclusters, a comprehensive exploration encompassed diverse isomeric forms, ranging from hollow architectures to cage-like structures and sodalite-like arrangements.Further examination clearly showed that the sodalite-type structure was the most energetically favorable configuration.This configuration notably consists of fourteen (ZnO)12 clusters interconnected by shared quadrangle edges, representing a remarkable structural stability and favorable electronic properties.