Semi-empirical research of interaction the molecular of water and two-dimensional nanostructures.

The possible connection between the molecular of water and the surface of two-dimensional nanomaterials has been investigated. The calculations were carried out using Density functional theory (DFT) within the B3LYP functional. We have studied and compared two-dimensional boron α-sheets (α-BS), two-dimensional hexagonal boron nitrogen sheets (h-2D-BN) and graphene sheet. The water molecular attacking structure has been simulated by a step-by-step approach for all locations. The surface patterns of potential energy for these processes were built. The main adsorption characteristics of considered structures have been found. [ABSTRACT FROM AUTHOR]