Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations

AF Qadikolae and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 126, 10249-10255 (2022).

DOI: 10.1021/acs.jpcb.2c06236

We have studied facet selectivity of cetyltrimethyl ammonium bromide (CTAB) surfactants of varying alkyl tail lengths (C17TAB and C10TAB) during their adsorption on a spherical gold metal nanoparticle (MNP) using umbrella sampling and well-tempered metadynamics techniques in molecular simulations. We show that the surfactants strongly adsorb with their alkyl tails wrapped around the MNP. The adsorption morphologies are dictated by the strong preference of the polar head group of the surfactants to adsorb on to the atoms that lie between the facets of the MNP, that is, in the vicinity of low-coordinated gold atoms. The alkyl tails do not display any strong facet preference. Owing to the longer alkyl tails, C17TAB molecules pack together better than the C10TAB molecules in the adsorbed state on the MNP. These findings suggest that the regions near the edges of the facets and low-coordinated atoms are expected to be preferentially covered with the adsorbed surfactants.

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