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. 2018 Jun 20;123(13):7682–7695. doi: 10.1021/acs.jpcc.8b04921

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
a

For the labeling, refer to Figure 4, Figure 5, and Figure 7.