Comparison between microscopic structures of surficial water on hexagonal boron nitride and graphene

Abstract

Microscopic structures of surficial water on atomically flat surfaces were theoretically investigated using a classical molecular dynamics simulation. Polar hexagonal boron nitride (h-BN) and non-polar graphene surfaces were employed, which have the same hexagonal atomic configuration but different interaction with water molecules. The stability of various water clusters present in surficial water was determined to be independent of the polarity of the h-BN and graphene surfaces. In addition, water present in the region more than 0.7 nm from the surface had a similar microscopic structure to free water.