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Title:
Predictive Numerical Modeling of Zinc Sulfide Nanocluster Properties
Authors:
Iman Khanipour ORCID iD 0009-0008-4663-1007
Mohammad B. Ahmadi ORCID iD 0000-0003-0146-4547
Volume
95
Issue
3
Year
2026
Pages
603-619
Abstract

We present numerical models for predicting five key electronic properties of zinc sulfide \( (ZnS) \) nanoclusters: binding energy per \( ZnS \) unit, static dipole polarizability, HOMO-LUMO gap, vertical ionization potential, and chemical hardness. These models employ four graph-based topological indices (Wiener, hyper-Wiener, second-order connectivity, and Szeged) alongside cluster size \( n \). The models offer substantially reduced estimation errors and strong predictive performance. The results demonstrate that numerical models provide efficient routes for estimating \( ZnS \) nanocluster properties, facilitating rapid screening and guiding experimental efforts.