&lt;em&gt;s&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;&lt;em&gt;p&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt; Configurational Energy Levels in Different Hosts

This paper presents a new computational model to study the high-energy charge transfer (CT) energy of O2−−Zr4+ in inorganic crystals by using the dielectric theory of chemical bond for complex crystals. It is found that covalency, bond volume polarization, and presented charge of the ligand in the chemical bond are three determinative parameters for the CT energy. An empirical formula between these three parameters and the experimental CT energy is obtained. This model can serve as a prediction tool, which allows one, for the first time, to assign and reassign the charge-transfer position of O2−−Zr4+. The model predicts CT band positions of CaZrSi2O7 and PbWO4:Zr4+ at 6.814 and 6.887 eV, respectively. We reassign the CT band of La2Zr2O7 at 177 nm, not 190 nm.

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Systematic study of the relationships between energy levels of (Tl⁺)₂, (In⁺)₂, (Ga⁺)₂ dimer centers and the crystalline environment

SunQiang

WangLili

GongLiangyu

et al. 2011

Can. J. Chem.

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In this paper, we present the first systematic study of correlations between energy levels of (Tl+)2, (In+)2, and (Ga+)2 dimer centers and the crystalline environment by using dielectric theory of chemical bonding for complex crystals. Our model has successfully built links between the EA′, EB′, and EC′ of these centers and the environmental factor h. The h has linear relationships with EA′, EB′, and EC′. The calculated results are in good agreement with the experimental values. This model can serve as a prediction tool and can be applied to assign the absorption band energies of (Tl+)2, (In+)2, and (Ga+)2 centers.

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<em>s</em><sup>1</sup><em>p</em><sup>1</sup> Configurational Energy Levels in Different Hosts

Cited by 3 publications

References 14 publications

Systematic study of the relationships between energy levels of Tl0(1), Tl2+ centers and the crystalline environment

Systematic study of the relationships between energy levels of Tl0(1), Tl2+ centers and the crystalline environment

Calculation and Prediction the Charge Transfer Energy of O²⁻−Zr⁴⁺ in Inorganic Crystals

Systematic study of the relationships between energy levels of (Tl⁺)₂, (In⁺)₂, (Ga⁺)₂ dimer centers and the crystalline environment

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<em>s</em><sup>1</sup><em>p</em><sup>1</sup> Configurational Energy Levels in Different Hosts

Cited by 3 publications

References 14 publications

Systematic study of the relationships between energy levels of Tl0(1), Tl2+ centers and the crystalline environment

Systematic study of the relationships between energy levels of Tl0(1), Tl2+ centers and the crystalline environment

Calculation and Prediction the Charge Transfer Energy of O2−−Zr4+ in Inorganic Crystals

Systematic study of the relationships between energy levels of (Tl+)2, (In+)2, (Ga+)2 dimer centers and the crystalline environment

Contact Info

Product

Resources

About

Calculation and Prediction the Charge Transfer Energy of O²⁻−Zr⁴⁺ in Inorganic Crystals

Systematic study of the relationships between energy levels of (Tl⁺)₂, (In⁺)₂, (Ga⁺)₂ dimer centers and the crystalline environment