Table 3. Computed Properties of O Adatoms on the SnO2 Surfaces in Lattice-like Configurations.
| SnO2 facet | adsorption position | number of extra electrons | Bader charge on O adatom (e) | magnetic moment (μB) | first Sn–O bond length (Å) | second Sn–O bond length (Å) |
|---|---|---|---|---|---|---|
| (110) | T | 0 | 0.40 | 2 | 2.07 | |
| 1 | 0.66 | 1 | 1.98 | |||
| B | 0 | 0.68 | 2 | 2.19 | 2.19 | |
| 1 | 0.75 | 1 | 2.17 | 2.17 | ||
| (100) | T | 0 | 0.39 | 2 | 2.07 | |
| 1 | 0.88 | 1 | 2.01 | 2.05 | ||
| 2 | 1.16 | 0 | 1.97 | 1.92 | ||
| B | 0 | 0.50 | 2 | 2.29 | 2.29 | |
| 1 | 0.82 | 1 | 2.13 | 2.13 | ||
| (101) | T | 0 | 0.46 | 2 | 2.04 | |
| 1 | 0.61 | 1 | 1.99 | |||
| B | 0 | 0.49 | 2 | 2.14 | 2.44 | |
| 1 | 0.78 | 1 | 2.15 | 2.19 |