Table 1: Activation energies, prefactors, and calculated rate constants (at 300 K) for the different diffusion pathways.

SystemPathway 𝐸 a c t (eV) 𝑘 0 ( 1 0 1 2 H z ) 𝑘 3 0 0 K (Hz)

TerraceI-1AB (hop)0.701.913.34
I-2AC (hop)1.391.687.54 × 10−12
I-3AC (exc)0.551.761.02 × 103

Step-edgeII-1AB0.381.415.83 × 105
II-2A→C0.841.911.48 × 10−2
II-3C→A0.661.421.17 × 101

Kink-siteIII-1A→B0.861.756.11 × 10−3
III-2B→A0.461.432.69 × 104
III-3A→C0.621.726.63
III-4C→A0.351.451.92 × 106
III-5C→D0.801.676.10 × 10−2
III-6D→C0.621.425.45

Inner-cornerIV-1A→B0.601.701.42 × 102
IV-2B→A0.341.402.72 × 106
IV-3B→C0.931.643.91 × 10−4
IV-4C→B0.631.503.93

Outer-cornerV-1A→B0.751.553.90
V-2B→A0.561.485.81 × 102
V-3A→C0.891.802.03 × 10−3
V-4C→A0.661.411.15
V-5A→D0.491.559.10 × 103
V-6D→A0.471.451.84 × 104