Theoretical study of growth mechanism of goethite in the presence of surfactants

Goethite (α-FeOOH) nanorods could be prepared by a surfactant directed approach in aqueous solution at ambient conditions. In this approach, it is observed that the surfactants (e.g, cetyltrimethylammonium bromide (CTAB) and tetraethylamine chloride (TEAC)) play a key role in the growth of goethite nanorods under the reported conditions. The molecular dynamics (MD) method is used to understand the underlying principle governing particle formation and growth through the analysis of the interaction energies between the crystal surfaces and the surfactant molecules. The findings will be useful for understanding the growth mechanism of anisotropic particles and their surface coatings with heterogeneous materials for desired functional properties.