Theoretical studies on the g factors, optical absorption and their concentration variations for Mo in 40PbO-(10-x)Y O -50P O :xMoO glass.

Theoretical studies on the g factors, optical absorption and their concentration variations for Mo in 40PbO-(10-x)Y O -50P O :xMoO glass.

Zhou, Hong-Fei;Dong, Hui-Ning;Wang, Yi-Ming;Liu, Xu-Sheng;
Magnetic resonance in chemistry : MRC 2021
121
zhou2021theoreticalmagnetic

Abstract

On the basis of the higher order perturbation formulas of g-factors for a 4d group in tetragonally compressed octahedra, the g-factors, optical absorption, local structure and their concentration dependences of pentavalent molybdenum in 40PbO-(10-x)Y O -50P O :xMoO (1 ≤ x ≤ 5 mol%) glass are uniformly investigated. The experimental optical absorption spectra and g factors for Mo at various concentrations x are reasonably regenerated by using the reasonable exponential concentration functions of the cubic field parameter Dq, covalent factor N and relative tetragonal compression ratio ρ. The tetragonal compression ratio ρ due to the Jahn-Teller effect was found in the range of 3.8-4.2%. The decreasing trend of Dq and N and the increasing trend of ρ with concentration can be interpreted as the fact that the variations of MoO and Y O concentrations lead to the modulations of local structure and electron cloud distribution around Mo , associated with the adjustment of the glass network. The concentration dependence of optical basicity is also analyzed for the above glass systems.

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274779
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