Fig. 4: Sticking probabilities for H2 scattering on Cu(111) and Cu(211) at 925 K.
From: Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
Probabilities were calculated at different collision energies using MACE (red squares), MACE-MP (black triangles), MACE-MP-f4 10% (f4 10%) (blue ×) models for the ground (ν=0) (left) and excited (ν=1) (middle) H2 vibrational states at Cu(111) surface and excited (ν=1) state at Cu(211) (J = 1 in every case). MACE refers to the model based on the DFT-based database from ref. 26. The red line represents a sticking probability obtained from the experimental results of Kaufmann et al.37 (exp-P) at 923 ± 3 K, scaled to match theoretical probabilities from ref. 26 at the highest incidence energy (saturation parameter A=0.64 for both Cu(111) sticking functions, and A=0.66 for Cu(211)).
