Table 6.
Key parameters of Ptk on mono-vacancy defect (C95H26) (k = 2 ~ 5) in Figure 8.
| E bind | Pt-C(orange) | Pt-C(red) | other Pt-C | C-C Bond | ΔE(Ptk) | |
|---|---|---|---|---|---|---|
| Pt2-(A) | –131.7 | 1.964, 2.006 | 1.969 | –– | 2.755 | 29.6 |
| Pt2-(B) | –146.1 | 1.965, 1.965 | 1.942 | –– | 2.743 | 9.0 |
| Pt3-(A) | –132.4 | 1.971, 1.972 | 1.971 | –– | 2.715 | 0.9 |
| Pt3-(B) | –126.9 | 1.952, 1.976 | 1.962 | –– | 2.790 | 2.5 |
| Pt4(ii)-(A) | –139.7 | 1.983, 1.984 | 1.967 | –– | 2.759 | 7.4 |
| Pt4(ii)-(B) | –140.0 | 1.981, 1.987 | 1.987 | 2.054 | 2.743 | 7.4 |
| Pt4(i) | –128.3 | 1.953, 1.966 | 1.960 | 2.227 | 2.757 | 19.8 |
| Pt5(ii)-(A) | –140.5 | 1.976, 1.976 | 1.980 | –– | 2.753 | 4.3 |
| Pt5(ii)-(B) | –147.8 | 1.982, 1.982 | 2.002 | 2.105 | 2.741 | 5.4 |
| Pt5(i) | –132.4 | 1.947, 1.966 | 1.972 | 2.211, 2.275 | 2.790 | 4.6 |