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

Figure 1

Illustrations of each of the six clusters used for transition energy for -quartz cluster configurations with oxygen-deficiency centers. (a) Si₂H₆ with ODC(I), (b) Si₂O₆H₆ with ODC(I), (c) Si₅O₁₅H₁₂ with ODC(I), (d) Si₈O₂₄H₁₈ with ODC(I), (e) SiO₂H₂ with ODC(II), and (f) Si₃O₈H₆ with ODC(II). We use hydrogen atoms to passivate the oxygen atoms which terminate our cluster models.

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