Water-silica interaction in clusters

The interaction of water with SiO2 is an important problem in geophysics, materials physics, and environmental science. In this paper, we present recent results on studies of H2O-silica clusters from first-principles Born-Oppenheimer molecular dynamics calculations. Bond strength and chemical stability are investigated as a function of cluster size and chemical composition. Both physisorption and chemisorption of water molecules on the clusters are discussed via analysis of energetics. Calculations of clusters are compared with the results from extended surfaces. The validity of clusters as models of surfaces is discussed.