Dopamine\nAdsorption on TiO₂ Anatase Surfaces

Abstract

The\ndopamine-TiO₂ system shows a specific spectroscopic response,\nsurface enhanced Raman scattering (SERS), whose mechanism is not fully\nunderstood. In this study, the goal is to reveal the key role of the\nmolecule–nanoparticle interface in the electronic structure\nby means of <i>ab initio</i> modeling. The dopamine adsorption\nenergy on anatase surfaces is computed and related to changes in the\nelectronic structure. Two features are observed: the appearance of\na state in the material band gap, and charge transfer between molecule\nand surface upon electronic excitation. The analysis of the energetics\nof the systems would point to a selective adsorption of dopamine on\nthe (001) and (100) terminations, with much less affinity for the\n(101) plane.