Coupled experimental and theoretical study of hydroxyapatite ceramic

Abstract

Hydroxyapatite is a biomaterial that has a great importance in medical field, commonly used as implants to replace amputated bone, tissues, organ transplants and drug delivery systems. Quantum chemistry is based on functional theory (DFT), which is an important tool for understanding structural arrangements and explaining the Physico-chemical properties of complexes. This work is mainly based on synthesis of hydroxyapatite by double decomposition method, The fine powder has been characterized by different techniques such as infrared spectroscopy, X-ray diffraction method, scanning electron microscopy, and density measurement .The crystalline microstructure of hydroxyapatite is hexagonal with the following lattice parameters (a=b=9.4260 Å, c=6.8850 Å) and space group P63/m. A porous surface particle morphology with a regular spherical shape. An agreement of the energies of the vibrational frequency of bond that are characteristic of the IR spectrum. The geometry of complex isolated by the DFT method is optimized in open air and in various solvents; different functions are chosen in order to determine the energies of excitation and the forces of associated oscillator of studied complex. Theoretical absorption spectra were obtained using Gauss View software and the origin.