Figure 1
(a,b) Initial configurations of the oxidized 
silicene/Ag(111) system prior to structural relaxation, with (a) a mix of O atoms shown in dark red and an O2 molecule shown in light red and (b) 9 O atoms. Initially protruding Si sites are shown in light blue and initially base-layer sites are shown in dark blue, while the Ag(111) substrate is depicted as silver spheres. The highlighted window shows the unit cell of the calculation, which contains a 
silicene cell commensurate with a 
Ag(111) template. (c,d) Final configurations of (a,b), respectively. The dissociation of the O2 molecule is visible in (c), despite the calculation not reaching force convergence due to the atoms circled in black. In (d), the entire structure has reached force convergence. Visualization provided by the VESTA software package30.
