Theoretical Study of Hydrogen Bonds in Water Nanodroplet on Graphene

Abstract

We analyzed the structural differences of H₂O molecules in water nanodroplet on graphene ((H₂O)₉₈ on graphene) model by using the density functional theory. 98 H₂O molecules on graphene were classified into four groups based on the surrounding condition (bulk region, water-gas interface, water-graphene interface, and water-graphene-gas interface). The O–H distances and vibrational frequencies of H₂O molecules near the gas region were wider distributions compared with the H₂O molecules in the bulk region, whereas narrower distributions were obtained near the graphene interface.