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Modeling the Effect of Some Transition Metal Oxide on Phosphate Glass

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The present computational work presents the model molecules for phosphate glass doped with some oxides. PM3 results indicate small changes in the partial charges which subsequently change the total dipole moment, heat of formation, total energy, ionization potential, molecular dimension, and band gap energy. DG-Gauss BLYP with DZVP basis set level of theory has been use to study the effect of the molecular structure of phosphate glass. DG-Gauss BPW91 using DZVP basis set results indicate a positive change in some thermal parameters such as enthalphy, entropy, free energy and heat capcity in case of doped oxides on the phosphate glass. The present work presents the vibrational spectra for phosphate glass and phosphate doped with oxides. Calculated vibrational spectra confirm the adsorption of oxides doped phosphate glass as a transition state.
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Keywords: BLYP; BPW91; D-GAUSS; IR; PHOSPHATE GLASS; TRANSITION METAL OXIDE

Document Type: Research Article

Publication date: April 1, 2015

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  • QUANTUM MATTER is a peer-reviewed interdisciplinary journal consolidating research activities in all theoretical, experimental and technological aspects dealing with fundamental structure of matter from cosmology to materials science.
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