Table 2.
The average value of Si–O bond length (Å), O–Si–O, and Si–O–Si angles (°) of α–cristobalite computed from MD simulations in NVT ensemble at 300 K using p–MZHB, MZHB (Sahoo and Nair, 2015), QM/p–MM (14T), and QM potentials.
| “all–MM”a | “all–QM”b | QM/p–MMc (14T) | Expt. | |
|---|---|---|---|---|
| Si–O bond length | 1.61(±0.03) | 1.63(±0.03) | 1.62(±0.03) | 1.60(3) |
| O–Si–O angle | 109.4(±3.1) | 109.2(±4.0) | 109.4(±3.8) | 108.2–111.4 |
| Si–O–Si angle | 147.7(±4.5) | 142.2(±6.3) | 143.0(±5.7) | 146.4(9) |
These results are also compared with experimental data (Downs and Palmer, 1994). For details see text.
a
Using p–MZHB MM potentials.
b
Using PBE density functional.
c
Using PBE density functional and p–MZHB MM force–field.