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