Table 1. Canonically Averaged Energy Gaps, Root-Mean-Square Nonadiabatic Coupling (NAC), and Decoherence/Pure-Dephasing, ET, and CR Times in the COP@fullerene Systems.
system | process | band offset/gap (eV) | NAC (meV) | decoherence (fs) | time (ps) |
---|---|---|---|---|---|
COP@C70 | ET | 0.65 | 4.21 | 28 | 0.585 |
COP@C60 | 0.64 | 3.99 | 20 | 0.783 | |
COP@C84 | 0.38 | 29.28 | 24 | 0.199 | |
COP@C70 | CR | 0.77 | 0.51 | 14 | 2.540 |
COP@C60 | 0.85 | 0.39 | 12 | 4.570 | |
COP@C84 | 0.86 | 0.28 | 25 | 8.470 |