Theoretical investigation of the local structure of Cu2+ doped Bi2O3-ZnO-B2O3-Li2O glasses by their EPR and optical spectra

(Tl2O3)30-(Li2O)10-(B2O3)(60−y)-(Sm2O3)y glass system with various Sm2O3 additives (y = 0, 0.2, 0.4, 0.6) was studied in detail. The vibrational modes of the (Tl2O3)30-(Li2O)10-(B2O3)(60−y) network were active at three composition-related IR spectral peaks that differed from those mixed with Samarium (III) oxide at high wavenumber ranges. These glass samples show that their permeability increased with the Samarium (III) oxide content increase. Additionally, the electronic transition between localized states was observed in the samples. The MAC, HVL, and Zeff values for radiation shielding parameters were calculated in the energy range of 0.015–15 MeV using the FLUKA algorithm. In addition, EBF, EABF, and ΣR values were also determined for the prepared glasses. These values indicated that the parameters for shielding (MAC, HVL, Zeff, EBF, EABF, and ΣR) are dependent upon the Samarium (III) oxide content. Furthermore, the addition of Samarium (III) oxide to the examined glass samples greatly reinforced their shielding capacity against gamma photon. The findings of the current study were compared to analyses of the XCOM software, some concretes, and lead. In the experiment, it was found that the SMG0.6 glass sample was the strongest shield.

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“…These values are 1035-1643-3434 cm −1 , respectively. The wavenumber range between 850–1200 cm −1 is related to the B–O stretching of tetrahedral

units [ 18 , 19 , 20 ]. The peak absorption of 1643 cm −1 is related to the H–O–H bending mode and crystal water [ 21 ].…”

Section: Resultsmentioning

confidence: 99%

Exploring the FTIR, Optical and Nuclear Radiation Shielding Properties of Samarium-Borate Glass: A Characterization through Experimental and Simulation Methods

et al. 2021

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“…The corresponding orthorhombic CF parameters of the six-coordinated Cu 2þ center can be expressed as follows [33][34][35] :…”

Section: Theory and Formulasmentioning

confidence: 99%

“…where the reference distance R 0 is the average value of the central ion-ligand spacing and ρ is the relative tetragonal elongation ratio, the ratio of axial elongation relative to the reference distance R 0 of the octahedral ½CuO 6 10À cluster. In Equation ( 1), ζ and ζ 0 represent the spin-orbit coupling coefficients and κ and κ 0 represent the orbital reduction factors, which can be expressed as follows [33,36] : [37] is the spin-orbit coupling coefficient of the free Cu 2þ and ζ 0 p ≈ 151cm À1 [37] is the spin-orbit coupling coefficient of the free state of the ligand ion. In the above formula, the subscript γð¼ e, tÞ is the irreducible representation of the point group of O h , and A denotes the integral R 0 ⟨3sj∂=∂xj3px⟩, where R 0 is the impurity-ligand distance in the studied system.…”

Section: Theory and Formulasmentioning

confidence: 99%

“…

H

is the reduction factor for the anisotropic contributions to hyperfine structure constants due to tetragonal elongation. [ 32 ] The energy denominators

E_{1}, E_{2}

, and

E_{3}

correspond to the energy level difference between the excited states

^{2} B_{2 g},^{2} E_{1 g}

, and

^{2} A_{1 g}

and the ground state

^{2} B_{2 g}

, which can be expressed by the tetragonal CF parameters

D_{s}

and

D_{t}

and the cubic CF parameter

D_{q}

[ 33,34 ] :

\begin{matrix} right & left^{2} B_{1 g} (| d_{x^{2} - y^{2}} ⟩) \to^{2} B_{2 g} (| d_{x y} ⟩) : E_{1} = 10 D_{q}, \\ right & left^{2} B_{1 g} (| d_{x^{2} - y^{2}} ⟩) \to^{2} E_{g} (| d_{x z} ⟩, | d_{y z} ⟩) : E_{2} = 10 D_{q} - 3 D_{s} \end{matrix}

…”

Section: Theory and Formulasmentioning

confidence: 99%

“…The corresponding orthorhombic CF parameters of the six‐coordinated

{Cu}^{2 +}

center can be expressed as follows [ 33–35 ] :

\begin{matrix} right & left D_{s} = (4 / 7) [Ā_{2} (R_{0})] [{(R_{0} / R_{‖})}^{t_{2}} - {(R_{0} / R_{⊥})}^{t_{2}}], \\ right & left D_{t} = (16 / 21) [{\overset{true¯}{A}}_{4} (R_{0})] [{(R_{0} / R_{‖})}^{t_{4}} - {(R_{0} / R_{⊥})}^{t_{4}}] . \end{matrix}

…”

Section: Theory and Formulasmentioning

confidence: 99%

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Investigations on the local structure and the spin Hamiltonian parameters for Cu²⁺ in xCuO−(68−x)V₂O₅−32TeO₂ glasses

Liu

Yang

et al. 2022

Magnetic Reson in Chemistry

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The defect structure, spin Hamiltonian parameters (SHPs: anisotropic g factors g k and g ⊥ and the hyperfine structure constants A k and A ⊥ ), and their compositional dependence of Cu 2þ in xCuO À ð68 À xÞV 2 O 5 À 32TeO 2 (x = 5, 10, 20, 30 mol%) glasses are quantitatively analyzed by using the higher-order perturbation formula of octahedral complex with tetrahedral elongation distortion. Due to the Jahn-Teller effect, the ½CuO 6 10À group is subjected to tetragonal elongation distortion of varying degrees. D q , N, ρ, κ, and H show nonlinear changes with the concentrations of Cu 2þ . When x = 10 mol% CuO, the degree of distortion (ρ ≈ 0:1%) is the smallest; when x = 30 mol% CuO, the degree of distortion (ρ ≈ 15%) is the largest, which indicates that excessive distortion leads to the appearance of Z-axis oxygen vacancies and the coordination number of copper ions from six to four. The increasing tendency of the evaluated N and H reveals decreasing covalency of the whole glass system. Present theoretical studies would be useful to the explore the structural properties and optical applications of glass with different CuO concentrations. K E Y W O R D Selectron paramagnetic resonance, local structure, xCuO À ð68 À xÞV 2 O 5 À 32TeO 2 (x = 5, 10, 20, 30 mol%)

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Structure and properties of low-melting Bi2O3-B2O3-MnO-CuO glasses for conductive silver paste

He,

Luo,

Liang

et al. 2023

Appl. Phys. A

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Theoretical investigation of the local structure of Cu2+ doped Bi2O3-ZnO-B2O3-Li2O glasses by their EPR and optical spectra

Cited by 9 publications

References 16 publications

Exploring the FTIR, Optical and Nuclear Radiation Shielding Properties of Samarium-Borate Glass: A Characterization through Experimental and Simulation Methods

Exploring the FTIR, Optical and Nuclear Radiation Shielding Properties of Samarium-Borate Glass: A Characterization through Experimental and Simulation Methods

Investigations on the local structure and the spin Hamiltonian parameters for Cu²⁺ in xCuO−(68−x)V₂O₅−32TeO₂ glasses

Structure and properties of low-melting Bi2O3-B2O3-MnO-CuO glasses for conductive silver paste

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Theoretical investigation of the local structure of Cu2+ doped Bi2O3-ZnO-B2O3-Li2O glasses by their EPR and optical spectra

Cited by 9 publications

References 16 publications

Exploring the FTIR, Optical and Nuclear Radiation Shielding Properties of Samarium-Borate Glass: A Characterization through Experimental and Simulation Methods

Exploring the FTIR, Optical and Nuclear Radiation Shielding Properties of Samarium-Borate Glass: A Characterization through Experimental and Simulation Methods

Investigations on the local structure and the spin Hamiltonian parameters for Cu2+ in xCuO−(68−x)V2O5−32TeO2 glasses

Structure and properties of low-melting Bi2O3-B2O3-MnO-CuO glasses for conductive silver paste

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Product

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Investigations on the local structure and the spin Hamiltonian parameters for Cu²⁺ in xCuO−(68−x)V₂O₅−32TeO₂ glasses