Inhomogeneity, anisotropy, and size effect in the interfacial energy of Ca(OH)2 hexagonal-prism shaped nanocrystals in water

Abstract Inhomogeneity, anisotropy, and size effect in the interfacial energy of aqueous platy Ca(OH) 2 nanocrystals faceted by {0001} and { 1 ¯ 010 } surfaces are theoretically investigated. The approach in calculations of the specific interfacial energies is based on determination of the near-surface distribution of the electrostatic field at crystal facets by means of Madelung-like lattice sums and identification of the preferential adsorption sites of water molecules. The quantified high anisotropy in the specific interfacial energy is consistent with a platy morphology of aqueous Ca(OH) 2 nanocrystals according to experimental observations. The results obtained in this study, may be helpful particularly in the analysis of nucleation and stability of Ca(OH) 2 aggregates and their interaction with aqueous ionic species.