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

Figure 7

(a)-(b) ELF of the divalent Si in -quartz cluster configurations with ODC(II). (c)-(d) Orbital wave function of HOMO in -quartz cluster configurations with ODC(II). Green and blue color represent positive and negative phase of the orbital wave function, respectively.

(a) SiO₂H₂

(b) Si₃O₈H₆

(c) SiO₂H₂

(d) Si₃O₈H₆