Table 3.
Key parameters of Ptk on mono-vacancy defect (C95H26) (k is 1 or 6) in Figure 5. Separations of a Pt atom from orange atoms (Pt-C(orange)) and those from the red atom (Pt-C(red)). Separations of carbon atoms from a Pt atom except for the nearest Pt atom (other Pt-C), and those between the two orange atoms (C-C). Bond lengths are in Å. The Ebind and ΔE(Ptk) values are given in kcal/mol. Their definition was given in the text.
| E bind | Pt-C(orange) | Pt-C(red) | other Pt-C | C-C Bond | ΔE(Ptk) | |
|---|---|---|---|---|---|---|
| Pt1 | –145.7 | 1.953, 1.954 | 1.942 | –– | 2.764 | –– |
| Pt6(i)-(A) | –152.0 | 1.986, 1.988 | 1.968 | –– | 2.745 | 4.2 |
| Pt6(i)-(B) | –146.6 | 1.947, 1.968 | 1.958 | 2.215 | 2.768 | 16.8 |
| Pt6(ii)-(C) | –151.6 | 1.980, 1.981 | 1.991 | 2.074 | 2.728 | 17.4 |
| Pt6(ii)-(D) | –157.1 | 1.983, 1.983 | 2.010 | 2.114 | 2.729 | 8.1 |
| Pt6(ii)-(E) | –136.7 | 1.978, 1.976 | 1.991 | 2.200, 2.083, 2.252 | 2.803 | 15.3 |
| Pt6(ii)-(F) | –143.4 | 1.986, 1.977 | 1.982 | 2.113 | 2.740 | 6.3 |