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

Table 1

Structural properties of the six cluster models with ODC defects in Figure 1.

Cluster size	Bond length (Å)			Bond angle (degree)
				O-Si-O	Si-O-H
Si2H6	2.34	1.48	1.48	–	–
Si2O6H6	2.67	1.65	1.64	105.89	127.82
Si5O15H12	2.53	1.77	1.65	107.17	132.68
Si8O24H18	2.43	1.62	1.63	109.25	131.94
SiO2H2	1.63	1.63	0.80	100.90	–
Si3O8H6	1.67	1.64	1.62	107.70	132.19