Table 3.
Calculation results for the saturated single vacancy structures. The columns show: system identifier; formation energy of the defect; target atom of the calculation (see Figure 3); number of target atoms; calculated 1s binding energy; C 1s BE shift with respect to the calculated C 1s energy of pristine graphene or the O 1s BE shift with respect to the calculated O 1s energy of epoxide/hydroxide functional groups, where applicable.
| ID | Eform (eV) | atom | # of atoms | 1s BE (eV) | BE shift (eV) |
| SVa | 0 | — | — | — | — |
| SV-H | −2.46 | C (*) | * | 283.30 | −0.31 |
| C (1) | 1 | 282.11 | −1.50 | ||
| C (2) | 2 | 283.00 | −0.61 | ||
| C (3) | 2 | 282.96 | −0.65 | ||
| C (4) | 2 | 283.65 | 0.04 | ||
| C (5) | 2 | 283.24 | −0.37 | ||
| C (6) | 2 | 282.78 | −0.83 | ||
| C (7) | 1 | 282.37 | −0.24 | ||
| C (8) | 2 | 283.09 | −0.52 | ||
| SV=O | −4.01 | C (*) | * | 283.47 | −0.14 |
| C (1) | 1 | 284.27 | 0.65 | ||
| C (2) | 2 | 282.64 | −0.97 | ||
| C (3) | 2 | 283.27 | −0.34 | ||
| C (4) | 2 | 283.65 | 0.04 | ||
| C (5) | 2 | 283.42 | −0.19 | ||
| C (6) | 2 | 283.01 | −0.60 | ||
| C (7) | 1 | 282.60 | −1.01 | ||
| C (8) | 2 | 283.26 | −0.35 | ||
| C (9) | 1 | 283.05 | −0.56 | ||
| O | 2 | 528.88 | −1.23 | ||
| SV-OH | −1.53 | C (*) | * | 283.35 | −0.26 |
| C (1) | 1 | 284.03 | 0.42 | ||
| C (2) | 2 | 282.98 | −0.63 | ||
| C (3) | 2 | 283.03 | −0.58 | ||
| C (4) | 2 | 283.55 | −0.06 | ||
| C (5) | 2 | 283.28 | −0.33 | ||
| C (6) | 2 | 282.79 | −0.82 | ||
| C (7) | 1 | 282.41 | −1.20 | ||
| C (8) | 2 | 283.15 | −0.46 | ||
| C (9) | 1 | 283.13 | −0.48 | ||
| O | 1 | 531.93 | 1.82 | ||
| SV -O- | −4.00 | C (*) | * | 283.20 | −0.41 |
| C (1) | 2 | 284.40 | 0.79 | ||
| C (2) | 2 | 283.33 | −0.28 | ||
| C (3) | 2 | 282.80 | −0.81 | ||
| C (4) | 2 | 282.99 | −0.62 | ||
| C (5) | 1 | 281.25 | −2.06 | ||
| C (6) | 2 | 283.05 | −0.56 | ||
| C (7) | 1 | 283.23 | −0.38 | ||
| C (8) | 2 | 283.35 | −0.26 | ||
| C (9) | 1 | 282.92 | −0.59 | ||
| O | 1 | 532.10 | 1.99 | ||
| SV=O + -O- | −8.65 | C (*) | * | 283.61 | 0.00 |
| C (1) | 1 | 284.59 | 0.98 | ||
| C (2) | 2 | 282.98 | −0.63 | ||
| C (3) | 2 | 283.62 | 0.01 | ||
| C (4) | 2 | 283.75 | 0.14 | ||
| C (5) | 2 | 284.89 | 1.19 | ||
| C (6) | 2 | 283.80 | 0.19 | ||
| C (7) | 1 | 283.54 | −0.07 | ||
| C (8) | 2 | 283.49 | 0.12 | ||
| C (9) | 1 | 283.25 | 0.36 | ||
| O (1) | 1 | 529.23 | −0.78 | ||
| O (2) | 1 | 532.57 | 2.46 | ||
| SV=2O | −4.91 | C (*) | * | 283.28 | −0.33 |
| C (1) | 1 | 280.73 | −2.88 | ||
| C (2) | 2 | 282.55 | −1.06 | ||
| C (3) | 2 | 282.90 | −0.71 | ||
| C (4) | 2 | 282.39 | −1.22 | ||
| C (5) | 2 | 284.26 | 0.65 | ||
| C (6) | 2 | 282.44 | −1.17 | ||
| C (7) | 1 | 283.32 | −0.29 | ||
| C (8) | 2 | 282.92 | −0.69 | ||
| C (9) | 1 | 283.03 | −0.58 | ||
| O | 2 | 528.29 | −1.82 | ||
| SV-COOH | −1.61 | C (*) | * | 283.35 | −0.26 |
| C (1) | 1 | 282.38 | −1.23 | ||
| C (2) | 2 | 283.01 | −0.60 | ||
| C (3) | 2 | 282.97 | −0.64 | ||
| C (4) | 2 | 283.65 | 0.04 | ||
| C (5) | 2 | 283.24 | −0.37 | ||
| C (6) | 2 | 282.79 | −0.82 | ||
| C (7) | 1 | 282.36 | −1.25 | ||
| C (8) | 2 | 283.08 | −0.53 | ||
| C (9) | 1 | 283.19 | −0.42 | ||
| C (10) | 1 | 285.72 | 2.11 | ||
| O (1) | 1 | 529.32 | −0.79 | ||
| O (2) | 1 | 531.83 | 1.72 | ||
aThe formation energies in this table are calculated with respect to the single vacancy structure. See Table 1 for the C 1s values of this configuration.