ELECTRIC CHARGE DISTRIBUTION UNDER TERMINAL HYDRATION OF (111) SURFACE OF A CUBIC ZIRCONIA PLATE
In this paper we performed a quantum mechanical estimation of effect of the distance between the terminal water molecules and (111) surface of cubic zirconia on electrical charges of the wetted and dry layers and water. The modeling was done within the framework of the density functional theory (DFT). Applications for zirconia are based on the approximation of local density. It is found that electron redistribution takes place in the course of hydration. The redistribution is characterized by local charge densities of the wetted and dry layers and the difference between the charge densities. When approaching the wetted layer of zirconia, the terminal water molecule acquires a negative electrical charge that can be characterized by the local density of the wet layer (the layer of atmosphere with terminal water).