We have studied the structure and energetics of adsorbed water on the NaCl(001) surface using density-functional calculations within the generalized gradient approximation. We predict a new adsorption structure for the c(4 × 2) water bilayer which is energetically favored over the previous puckered hexagonal c(4 × 2) structure. Our calculations show that the 1 × 1 monolayer structure (wherein every water molecule binds to each surface cation) is metastable, thereby suggesting that the 1 × 1 structure would be transformed to the more stable c(4 × 2) structure which has an increased H-bond interactions between water molecules.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2004 Jun 1|