Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers

Figure 8

Schematic illustration of the proposed interconversion mechanism from ODC(I) defect into ODC(II) defect in the lowest triplet excited state. The red arrows stand for transformation of preexisting point defects and recombinations. (a) Optimized geometry of the Si₅O₁₅H₁₂ cluster with ODC(I),  Å,  Å, and  Å. (b) The transition state geometry of the Si₅O₁₅H₁₂ cluster,  Å,  Å, and  Å. (c) Optimized geometry of the Si₅O₁₅H₁₂ cluster with ODC(II),  Å,  Å, and  Å.