Table 2 Calculation results of the binding energies of PPy with different polymerization degrees and Riv (kcal/mol)
Pairs | n = 2 | n = 4 | n = 6 | n = 8 | n = 10 | n = 12 | n = 14 | n = 16 | n = 18 | n = 20 |
|---|---|---|---|---|---|---|---|---|---|---|
PPy-PPy | -2.26 | -8.46 | -15.46 | -20.43 | -24.14 | -28.58 | -37.60 | -38.59 | -45.52 | -47.40 |
Riv-Riv | -12.42 | -12.83 | -12.64 | -12.85 | -12.72 | -15.47 | -12.52 | -12.03 | -12.52 | -11.20 |
PPy-Riv | -5.23 | -6.92 | -8.52 | -9.089 | -11.39 | -9.01 | -9.81 | -9.19 | -9.43 | -9.86 |