Research Article
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 |
|
|