Figure 4
From: Effects of Oxygen Adsorption on the Surface State of Epitaxial Silicene on Ag(111)
(a) DFT-simulated structure of 4 × 4 silicene on Ag(111) substrate. (b) Initial adsorption sites of oxygen adatoms on silicene. (c) Calculated DOS of oxidized silicene with oxygen coverage of ½ ML. The inset is an enlarged view of the DOS near the Fermi level. (d) The energy-favoured stable adsorption site after running molecular dynamics for 7 ps. It indicates that oxygen adatoms prefer to form Si-O-Si bonds at bridge sites in the 4 × 4 silicene surface. Red, yellow and blue balls in (b) and (d) represent oxygen, silicon and silver atoms, respectively.
