Table 4. Adsorption Energy per Molecule (ΔEadsmol, in eV) for the Possible Configurations Reached during the Formation of a Full Monolayer of Dopamine, as Calculated by HSE06-D2a.
| ΔEadsmol HSE06-D2 | row [11-1] tilted toward O2c | zigzag |
|---|---|---|
| up_NH2(RR) | –2.26 | |
| up_NH2(RL) | –2.22 | –2.20 |
| up_NH2(LR) | –2.22 | |
| up_NH2(LL) | –2.22 | |
| down_NH2(RR) | –2.63 | |
| down_NH3+(RR) | –3.12 | –3.06 |