Research Article
Multiscale Modeling of Au-Island Ripening on Au(100)
Table 1
Activation energies, prefactors, and calculated rate constants (at 300 K) for the different diffusion pathways.
| System | Pathway | (eV) | | (Hz) |
| Terrace | I-1 | A↔B (hop) | 0.70 | 1.91 | 3.34 | I-2 | A↔C (hop) | 1.39 | 1.68 | 7.54 × 10−12 | I-3 | A↔C (exc) | 0.55 | 1.76 | 1.02 × 103 |
| Step-edge | II-1 | A↔B | 0.38 | 1.41 | 5.83 × 105 | II-2 | A→C | 0.84 | 1.91 | 1.48 × 10−2 | II-3 | C→A | 0.66 | 1.42 | 1.17 × 101 |
| Kink-site | III-1 | A→B | 0.86 | 1.75 | 6.11 × 10−3 | III-2 | B→A | 0.46 | 1.43 | 2.69 × 104 | III-3 | A→C | 0.62 | 1.72 | 6.63 | III-4 | C→A | 0.35 | 1.45 | 1.92 × 106 | III-5 | C→D | 0.80 | 1.67 | 6.10 × 10−2 | III-6 | D→C | 0.62 | 1.42 | 5.45 |
| Inner-corner | IV-1 | A→B | 0.60 | 1.70 | 1.42 × 102 | IV-2 | B→A | 0.34 | 1.40 | 2.72 × 106 | IV-3 | B→C | 0.93 | 1.64 | 3.91 × 10−4 | IV-4 | C→B | 0.63 | 1.50 | 3.93 |
| Outer-corner | V-1 | A→B | 0.75 | 1.55 | 3.90 | V-2 | B→A | 0.56 | 1.48 | 5.81 × 102 | V-3 | A→C | 0.89 | 1.80 | 2.03 × 10−3 | V-4 | C→A | 0.66 | 1.41 | 1.15 | V-5 | A→D | 0.49 | 1.55 | 9.10 × 103 | V-6 | D→A | 0.47 | 1.45 | 1.84 × 104 |
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