Surface binding on II-VI semiconductor nanoparticles: A theoretical study

A density functional theory (DFT) study concerning the atomistic detail of the interaction between surfactant molecules and II-IV semiconductor nanoparticles is presented. As a corollary effort, we investigated the adsorption of H2O, NaOH and KOH on the (II-IV)n nanostructure with n = 12, 48, 60 under the vacuum and solvent conditions. Different solvent environments like water, methanol and ethanol were considered using a conductor-like screening model (COSMO) method. Results showed that the adsorption reaches a fairly strong due to electrostatic interactions. The strength of interaction is increased in the order of anionic molecule (strong base) > anionic molecule (weak base) > non-ionic molecule, which explains the experimental results clearly. Moreover, the system was found to be more stable under solvent than vacuum environments.