Figure 2.
Random snapshots of the systems used to describe the CaF2/H2O interface for (a) low pH with an excess of proton in the form of dissociated HCl, (b) low pH system with partial dissolution of fluoride ions, (c) neutral pH, (d) high pH with 6 substitutions of fluorides by hydroxides per surface. For (a,b,d), the water molecules are transparent in order to highlight the ions position. The hydrogens are colored in white, the oxygens in red, the fluorines in pink, the clorines in green and the calciums in turquoise.