Table 1. Sodium 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 | circumcoroneneb | G5 × 5 | circumcoronene |
| AlB | –1.58 | –1.81 | –2.44 | –2.10 |
| AlN | –1.55 | –1.98 | –2.44 | –2.05 |
| AlO | –1.63 | –1.64 | –2.43 | –1.99 |
| SiB | –2.13 | –2.90 | –2.72 | –2.94 |
| SiN | –1.63 | –2.11 | –2.42 | –2.09 |
| SiO | –1.42 | –1.34 | –2.21 | –1.62 |
| PB | –1.47 | –1.75 | –2.36 | –1.91 |
| PN | –0.96 | –1.15 | –1.92 | –1.37 |
| PO | –1.71 | –1.97 | –2.51 | –2.18 |
| SB | –1.10 | –1.96 | –2.35 | –2.03 |
| SN | –2.00 | –3.35 | –2.91 | –2.92 |
| SO | –0.97 | –1.30 | –2.13 | –1.49 |
| G5 × 5 | –0.67 | –0.45 | –1.08 | –0.71 |
a
Calculations were performed using periodic conditions and a 5 × 5 unit cell of graphene.
b
Calculations were performed using a graphene flake (circumcoronene).