Abstract
ZnS nanoparticles stabilized by cetyltrimethylammonium bromide (CTAB) were modelled in the Materials Studio environment. Four types of models with different distances between the ZnS nanoparticles and different amounts of cetyltrimethylammonium (CTA) cations without water and in a water environment were built and characterized by calculation of sublimation energies.
The results of the molecular modelling without water showed that the most favourable model consisted of two ZnS nanoparticles with a distance of 8-9 nm separated without immersion of CTAs. On the contrary, the most favourable model in a water environment was composed of ZnS nanoparticles that nearly touched each other.
CTA cations exhibited a tendency to be located on the ZnS surface forming sparse covers. The size distributions of the ZnS nanoparticles obtained by transmission electron microscopy (TEM) measurements agreed well with the molecular modelling results.