DEPOSITION OF CALCIUM IONS RUTILE(110): A FIRST- PRINCIPLES INVESTIGATION

摘要

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 Ca~2+ from water solution on the rutile TiO_2(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.