Table 2. Potassium Adsorption Energies onto Graphene 5 × 5 and Circumcoronene Dual Doped.
| vdW-DF/DZP | M06-2X/6-311G* | PBE-D2/VASP | PBE-D2/6-311G* | |
|---|---|---|---|---|
| dopant | G5 × 5a,c | circumcoroneneb,c | G5 × 5c | circumcoronenec |
| AlB | –1.81 | –2.22 | –2.55 | –2.33 |
| AlN | –1.75 | –2.35 | –2.51 | –2.27 |
| AlO | –1.78 | –1.95 | –2.47 | –2.18 |
| SiB | –2.42 | –3.36 | –3.06 | –3.24 |
| SiN | –1.84 | –2.47 | –2.51 | –2.32 |
| SiO | –1.64 | –1.75 | –2.31 | –1.88 |
| PB | –1.81 | –2.20 | –2.51 | –1.93 |
| PN | –1.40 | –1.57 | –2.05 | –1.65 |
| PO | –1.95 | –2.32 | –2.58 | –1.39 |
| SB | –1.08 | –2.36 | –2.47 | –2.31 |
| SN | –2.42 | –3.64 | –3.03 | –3.05 |
| SO | –1.20 | –1.69 | –2.22 | –1.73 |
| G5 × 5 | –1.1 | –0.96 | –1.40 | –1.10 |
a
Calculations were performed using periodic conditions and a 5 × 5 unit cell of graphene.
b
Calculations were performed using a graphene flake (circumcoronene).
c
Lowest values are in bold.