Spatial analysis of interactions at the silicene/Ag interface: first principles study

The (3 × 3) silicene on the (4 × 4) Ag(1 1 1) surface is investigated by means of density functional theory calculations. We focus on the nature of the interactions between the silicene and the Ag surface, in particular in terms of spatial charge localisation. No true covalent bonds are formed between the silicene and the Ag surface, but there is an overlap between the charge densities of the bottom Si atoms and the nearest Ag atoms. Charge difference calculations show that a clear charge reorganisation takes place when bringing together the silicene and the Ag substrate. According to Bader charge calculations, the top Si atoms are slightly positively charged, while the Ag surface plane carries a negative charge. This indicates that an electrostatic interaction exists between the top Si atoms and the below-lying Ag atoms, resulting in the first possible explanation of the Ag buckling.