Theoretical analysis of hydroxylapatite and its main precursors by quantum mechanics and HREM image simulation

The possibility to produce hydroxylapatite, for biomaterials applications, from different kind of precursors has motivated many efforts. In this work we have analyzed several common precursors, mainly calcium based systems. Quantum mechanics calculations, by density-functional theory and semi-empirical approximations, were used to study the characteristic crystals and the particular behavior of the PO43- molecules interaction, both by the electronic distributions in order to give a new possibility for the study of these materials and for improving new synthesis methods. High resolution electron microscopy images are also calculated, by a multislice method, to confirm our approaches and also to show a easy way to distinguish this materials experimentally as is proved in this work. (C) 2002 Elsevier Science B.V. All rights reserved.