title: Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO(2) (rutile and anatase) surfaces.
abstract: Surfactants are widely used as templates to control the nucleation and growth of nanostructured metal oxides such as titania. To gain insight into the origin of the surfactant-titania interactions responsible for polymorph and orientation selection, we simulate the self-assembly of an anionic surfactant monolayer on various low-index titania surfaces, for a range of densities. We characterize the binding in each case and compute the adhesion energies, finding anatase (100) and rutile (110) to be the strongest-binding surfaces. The sodium counterions in the monolayer are found to dominate the adhesion. It is also observed that the assembly is directed predominantly by surface-monolayer electrostatic complementarity. Incorporating water displacement into the calculations does not alter the general findings but does cause the adhesion energies to fall within a smaller range.
authors.affiliation: Department of Physics and Astronomy, University College London , Gower Street, London WC1E 6BT, U.K.
authors.forename: Robert
authors.initials: R
authors.lastname: Darkins
authors.forename: Maria L
authors.initials: ML
authors.lastname: Sushko
authors.forename: Jun
authors.initials: J
authors.lastname: Liu
authors.forename: Dorothy M
authors.initials: DM
authors.lastname: Duffy
mesh_terms: D000327:Adsorption; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*
chemical_list: D013501:Surface-Active Agents; C009495:titanium dioxide; D012967:Sodium Dodecyl Sulfate; D014025:Titanium