Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations

The properties of interfacial water on Cl- and H-terminated Si(111) surfaces was investigated using a first principle approach and characterized by means of energetic analysis combined with hydrogen bond counting. The interaction of water with both substrates was found to be significantly weak, although bonding with the Cl-terminated Si(111) surface was relatively stronger because of the electrostatic contribution.