Deposition of calcium ions on rutile (110): A first-principles investigation

The deposition of calcium ions is the first and most crucial step of apatit e nucleation on ceramic supports from ionic solution. This process is belie ved to initiate the growth of bone-like material on the surface of biocompa tible implants. We have investigated the adsorption of Ca2+ from water solu tion on the rutile TiO2 (110) surface by means of first principles techniqu es. The preferential binding sire of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular d ynamics simulations: were then performed to elucidate the deposition pathwa y. The driving force for adsorption is identified in the electrostatic inte raction between the Ca2- complexes and negatively charged deprotonated site s present on the hydrated TiO2 (110) surface. (C) 2001 Acta Materiala Inc. Published by Elsevier Science Ltd. Al rights reserved.