First principle study towards the influence of Cd2+ on the morphology of sodium chloride

The influence of Cd2+ on the morphology of sodium chloride has been investigated with Density functional methods. The preferential interactions of Cd2+ ion with the {1 1 1} surface of NaCl support the observed octahedron morphology of NaCl. The calculations were performed both in the gas phase and aqueous phase using continuum model (COSMO). We have examined the interaction of Cd2+ with various surface sites of sodium chloride such as, flat face, steps and kinks. The stabilization of {1 1 1} NaCl surface by mixed Cd2+ ion and explicit water molecules in the ratio of (1:3) is in agreement with the SXRD results (Surf. Sci. 599 (2005) 196 [17]). The Cd2+ ion prefers to interact with {1 0 0} surface of NaCl by surrounding with water molecules, whereas, the mixed layer formation on {1 1 1} is not specific in nature. The interaction of CdCl2 with the surface of sodium chloride is ineffective to induce this phenomenon.