ZINC DIPHOSPHATE Zn2P2O7 GLASS: ELABORATION, CHARACTERIZATION, AND DFT STUDY

Abstract

Zinc diphosphate glass Zn2P2O7 has been synthesized using the conventional melt quenching process and investigated through various techniques. These analyses include X-ray diffraction (XRD), differential scanning calorimetry (DSC), Fourier-transform infrared spectroscopy (FT-IR), and Raman spectroscopy. Besides confirming the glassy nature of this material, the different phosphate groups within the glass structure have been identified and their vibration frequencies have been assigned. The study aims to propose three distinct short-range structural models for the Zn2P2O7 glass compound: IVZn, VZn, and VIZn. These buildings underwent optimization and a detailed theoretical analysis using the Density Functional Theory (DFT) method. By examining the global reactivity indices of these clusters, we were able to identify the most stable structural configuration for this compound. The results of the investigation confirm a strong agreement between the experimental observations and theoretical predictions, enhancing our understanding of the material’s structure.