(H2O)3 on a virtual metal surface: the growth of the water bilayer

We introduce a simple model to predict whether the first water bilayer on hexagonal metal surfaces grows two- or three-dimensionally and compare the predictions of the new model with experimental data. Water–water interaction energies were calculated with the classical interaction potential TIP4P and quantum chemically (RHF, RMP2, RMP4(SDTQ) and B3LYP with the DZP and aug-cc-pVDZ basis sets). The metal surface was replaced by an hexagonal mesh of auxiliary geometrical points (a virtual surface) and additional water–metal interaction energies were approximated with a Morse potential.