States of water molecule adsorbed on Si(111) surface

Calculated electronic energy structure of an overlayer of water molecules chemisorbed on Si(111), with a molecular plane perpendicular to the surface, reveals that 3a₁ molecular state is removed upon adsorption, and the resulting state densities cannot be reconciled with the UPS spectrum. These results, and state densities obtained from different atomic configurations are interpreted to rule out the molecular adsorption on Si(111) surface at room temperature.