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

Figure 4

(a)–(d) ELF of the Si-Si band in -quartz cluster configurations with ODC(I); (e)–(h) orbital wave function of HOMO in -quartz cluster configurations with ODC(I). Green and blue color represent positive and negative phase of the orbital wave function, respectively.

(a) Si₂H₆

(b) Si₂O₆H₆

(c) Si₅O₁₅H₁₂

(d) Si₈O₂₄H₁₈

(e) Si₂H₆

(f) Si₂O₆H₆

(g) Si₅O₁₅H₁₂

(h) Si₈O₂₄H₁₈