Dopamine Adsorption on Rutile TiO2(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles.The modification of the rutile TiO2(110) surface with dopamine represents the best example of the functionalization of TiO2-based nanoparticles with catecholamines, which is of great interest for sunlight harvesting and drug delivery.  However, there is little information on the dopamine-TiO2(110) adsorption complex in terms of thermodynamic properties and structural parameters such as bond coordination and orientation of the terminal ethyl-amino group.  The process is highly exothermic, involving an adsorption energy of -2.90 eV.  This mechanism is endothermic by 0.07 eV. 
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