Research Article
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 |