Table 7.
Key parameters of Ptk on di-vacancy defect (C94H26) (k = 2 ~ 5) in Figure 9.
| E bind | Pt-C(orange) | other Pt-C | C-C Bond | ΔE(Ptk) | |
|---|---|---|---|---|---|
| Pt2-(A) | –91.2 | 1.999, 2.028, 2.038, 2.066 | –– | 2.831, 2.904 | 10.6 |
| Pt2-(B) | –59.2 | 1.934, 1.935, 1.997, 1.997 | –– | 2.786, 2.740 | 7.1 |
| Pt3-(A) | –70.9 | 2.025, 2.118, 2.025, 2.119 | 2.045, 2.046 | 2.893, 2.893 | 9.6 |
| Pt3-(B) | –63.2 | 1.990, 2.013, 2.125, 2.199 | 2.081, 2.082 | 2.791, 2.976 | 7.0 |
| Pt3-(C) | –57.6 | 1.972, 1.987, 1.971, 1.986 | –– | 2.690, 2.690 | 1.1 |
| Pt4(i)-(A) | –84.8 | 2.034, 2.035, 2.101, 2.100 | 2.053, 2.054 | 2.852, 2.853 | 6.4 |
| Pt4(i)-(B) | –75.8 | 2.004, 2.005, 2.064, 2.134 | 2.067, 2.066 | 2.786, 2.896 | 4.7 |
| Pt5(i)-(A) | –93.4 | 2.005, 2.006, 2.085, 2.099 | 2.122, 2.138 | 2.917, 2.923 | 12.3 |
| Pt5(i)-(B) | –81.3 | 1.991, 2.001, 2.113, 2.123 | 2.053, 2.082 | 2.806, 2.932 | 13.4 |