Fig. 5: Theoretical studies on fcc-to-4H transformation.
From: Gas-assisted transformation of gold from fcc to the metastable 4H phase
All atoms expect the CO molecule in the figure are Au atoms. a Label of the Au diffusion site and the Au diffusion direction from fcc pillars to L1. For brevity the rightest two 4H layers are not shown, and the full atomic model is shown in Supplementary Fig. 1b, c. The active energy and reaction energy of Au diffused from L3, the typical fcc layer, to L1, the 4H substrate: b normal reaction; c reaction with one CO binding on the diffused Au. d Au layer slide assisted by extra electrons. The black numbers are the results calculated with extra electrons, which distribution is shown in Supplementary Fig. 4; the gray numbers are that without extra electrons. e Typical structures in AIMD trajectories with one CO and extra electrons.
