Table 1.
Calculation results for the pristine and defected graphene structures. The columns show: system identifier; formation energy of the defect; target atom of the calculation (see Figure 1); number of target atoms; calculated 1s binding energy; C 1s BE shift with respect to the calculated C 1s energy of pristine graphene.
| ID | Eform (eV) | atom | # of atoms | C 1s BE (eV) | BE shift (eV) |
| gra | 0 | C (*) | * | 283.61 | 0.00 |
| SV | 7.21 | C (*) | * | 283.32 | −0.29 |
| C (1) | 1 | 281.21 | −2.40 | ||
| C (2) | 2 | 282.97 | −0.64 | ||
| C (3) | 2 | 282.87 | −0.74 | ||
| C (4) | 2 | 283.55 | −0.06 | ||
| C (5) | 2 | 283.24 | −0.37 | ||
| C (6) | 2 | 292.91 | −0.70 | ||
| C (7) | 1 | 282.51 | −1.10 | ||
| C (8) | 2 | 282.97 | −0.64 | ||
| DV | 7.02 | C (*) | * | 283.39 | −0.22 |
| C (1) | 4 | 283.27 | −0.34 | ||
| C (2) | 4 | 282.79 | −0.82 | ||
| C (3) | 4 | 283.58 | −0.03 | ||
| C (4) | 2 | 282.43 | −1.18 | ||
| C (5) | 4 | 283.53 | −0.08 | ||
| C (6) | 4 | 283.21 | −0.40 | ||
| C (7) | 2 | 283.12 | −0.49 | ||
| S-W | 4.99 | C (*) | * | 283.61 | 0.00 |
| C (1) | 2 | 283.10 | −0.51 | ||
| C (2) | 4 | 283.16 | −0.45 | ||
| C (3) | 4 | 283.83 | 0.22 | ||
| C (4) | 4 | 282.67 | −0.94 | ||
| C (5) | 2 | 283.70 | 0.09 | ||
| C (6) | 4 | 283.27 | −0.34 | ||