Table 1. Calculated Interaction Energies in the Systems of PAI1/HOPG, PAI1 + Cor/HOPG, PAI2/HOPG, PAI6/HOPG, and PAI8/HOPGa.
| interaction energies between adsorbates (kcal mol–1) | interaction energies between adsorbates and substrate (kcal mol–1) | total energy (kcal mol–1) | total energy per unit area (kcal mol–1 Å–2) | |
|---|---|---|---|---|
| PAI1 | –20.121 | –56.286 | –76.407 | –0.237 |
| PAI1 + Cor | –34.262 | –133.794 | –168.056 | –0.458 |
| PAI2 | –21.712 | –291.473 | –314.185 | –1.006 |
| PAI6 | –24.629 | –332.837 | –357.466 | –1.058 |
| PAI8 | –23.966 | –394.992 | –418.958 | –1.108 |
a
Note that the more negative energy means the system is more stable.