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

Abdelahad El Addali; Abdellah El Boukili; Lahcen Boudad; M’hamed Taibi

doi:10.59957/jctm.v61.i3.2026.10

Authors

Abdelahad El Addali Mohammed V University in Rabat, Centre Sciences des Matériaux Laboratoire de Physico-Chimie des Matériaux Inorganiques et Organiques (LPCMIO), Ecole Normale Supérieure Rabat BP : 8007. (U.M.5)
Abdellah El Boukili Mohammed V University in Rabat, Centre Sciences des Matériaux Laboratoire de Physico-Chimie des Matériaux Inorganiques et Organiques (LPCMIO), Ecole Normale Supérieure Rabat BP : 8007. (U.M.5)
Lahcen Boudad Engineering Laboratory of Organometallic, Molecular Materials and Environment Faculty of Sciences, University Sidi Mohamed Ben Abdellah
M’hamed Taibi Mohammed V University in Rabat, Centre Sciences des Matériaux Laboratoire de Physico-Chimie des Matériaux Inorganiques et Organiques (LPCMIO), Ecole Normale Supérieure Rabat BP : 8007. (U.M.5)

DOI:

https://doi.org/10.59957/jctm.v61.i3.2026.10

Keywords:

diphosphate glass ; DSC ; DFT ; FTIR/RAMAN Spectroscopies ; global reactivity indices ; XRD.

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.

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

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