Deposition of calcium ions on rutile (110): a first-principles investigation Original Research Article

The deposition of calcium ions is the first and most crucial step of apatite nucleation on ceramic supports from ionic solution. This process is believed to initiate the growth of bone-like material on the surface of biocompatible implants. We have investigated the adsorption of Ca2+ from water solution on the rutile TiO2 (110) surface by means of first principles techniques. The preferential binding site of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular dynamics simulations were then performed to elucidate the deposition pathway. The driving force for adsorption is identified in the electrostatic interaction between the Ca2+ complexes and negatively charged deprotonated sites present on the hydrated TiO2 (110) surface.