Water adsorption on Si8-10 clusters: a full-potential linear-muffin-tin-orbital molecular-dynamics study

Water molecule (H2O) adsorption on Si8-10 clusters has been studied using t he full-potential linear-muffin-tin-orbital method. The calculations show t hat water molecules can be adsorbed on some sites of the cluster surfaces. Their adsorption energies are situated in the ranges 0.01-0.49 eV for Sis, 0.14-0.24 eV for Sis, and 0.15-0.42 eV for Silo. The results suggest that t he clusters, are relatively unreactive with water. After an H2O molecule ad sorbs on a site, the structures of the silicon cluster and the water molecu le change slightly.