Chemical-physical behavior of Hydroxyapatite: A modeling approach

Abstract

Hydroxyapatite (HAp) is a ceramic composed of calcium phosphate, frequently employed as a bone substitute material due to its biocompatibility and bioactivity. Over the past century, there has been substantial attention in fields such as orthopedics and plastic surgery. Remarkably, synthetic HAp exhibits properties akin to those found in natural bone and teeth. Computational theoretical chemistry focuses on numerically computing molecular electronic structures and interactions. As chemistry education evolves, it's imperative to acknowledge the increasing significance of computational tools in research. Density Functional Theory (DFT) stands out as the most widely adopted method in contemporary computational chemistry. In this study, we synthesized Hydroxyapatite (HAp) via the double decomposition method using synthetic sources. The synthesized materials underwent thorough characterization, including X-ray Diffraction (XRD), UV–visible spectroscopy, and Fourier Transform Infrared (FTIR) spectroscopy under various conditions. Additionally, we performed quantum mechanical computations on the HAp molecule using density functional theory. Our results were then compared with experimental data. Our experimental findings highlight the successful synthesis of HAp, particularly under specific temperature conditions. Moreover, the quantum chemistry calculations exhibited excellent agreement with the experimental results, especially in terms of spectroscopic characterizations.