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Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide

Kovář Petr (Charles University in Prague, Faculty of Mathematics and Physics, Prague, Czech Republic)
Praus Petr (Regional Materials Science and Technology Centre, VŠB-Technical University of Ostrava, Ostrava-Poruba, Czech Republic + Department of Chemistry, VŠB-Technical University of Ostrava, Ostrava-Poruba, Czech Republic)
Pospíšil Miroslav (Charles University in Prague, Faculty of Mathematics and Physics, Prague, Czech Republic)
Dvorský Richard (Institute of Physics, VŠB-Technical University of Ostrava, Ostrava-Poruba, Czech Republic)

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.

Keywords: molecular modelling, ZnS nanoparticles, cetyltrimethylammonium bromide, interactions