Dopamine Adsorption on Rutile TiO(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles.

The modification of the rutile TiO(110) surface with dopamine represents the best example of the functionalization of TiO-based nanoparticles with catecholamines, which is of great interest for sunlight harvesting and drug delivery. However, there is little information on the dopamine-TiO(110) adsorption complex in terms of thermodynamic properties and structural parameters such as bond coordination and orientation of the terminal ethyl-amino group. Here, we report a density functional theory (DFT) investigation of dopamine adsorption on the TiO(110) surface using the optB86b-vdW functional with a Hubbard-type correction to the Ti 3d orbitals, where = 3 eV.