Theoretical analysis of hydroxylapatite and its main precursors by quantum mechanics and HREM image simulation
2002; Elsevier BV; Volume: 25; Issue: 3 Linguagem: Inglês
10.1016/s0927-0256(02)00243-4
ISSN1879-0801
AutoresJ.A. Ascencio, Ventura Rodríguez-Lugo, C. Ángeles, T Santamarı́a, V. M. Castaño,
Tópico(s)Radioactive element chemistry and processing
ResumoAbstract 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 PO 4 3− 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.
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