Although bone tissue present regenerative properties, complex clinical cases need bone substitutes to support repair. Magnesium whitlockite (Mg-WH, Ca18Mg2(HPO4)2(PO4)12) is the second most abundant inorganic phase in human hard tissue, being a candidate for tissue engineering. However, a complete comprehension of the structure properties of the Mg-WH remains a challenge. Besides experimental studies have reported its biological potential, there is a significant lack of theoretical works focusing on its fundamental structural and electronic properties. This work aimed to investigate the Mg-WH structure and electronic behavior using Density Functional Theory (DFT) calculations. Calculations were performed via the Quantum ESPRESSO package using ultrasoft pseudopotentials. The optimized cell showed lattice parameters of a = b = 10.4143 Å and c = 37.3992 Å, with an excellent agreement with experimental data. Structural analysis suggests that the Ca1 site is the preferred location for larger ionic radii dopants due to its greater average coordination distance with oxygens, whereas the Mg site is more suitable for smaller atoms. Additionally, a persistent hydrogen bond was identified between the HPO42? and neighboring PO43? groups. Regarding electronic properties, the material exhibits a calculated bandgap of 5.228 eV. Density of States (DOS) analysis revealed that O(p) orbitals contribute predominantly to the top of valence band, while Mg(s) species dominate the bottom of conduction band. These findings provide a theoretical foundation for understanding substitutional doping in Mg-WH, offering crucial insights for the development of modified calcium phosphate based scaffolds for increased bone regeneration.
Comissão Organizadora
Pedro Alves da Silva Autreto
Comissão Científica
Ferramenta completa de submissão, avaliação e publicação de anais para eventos científicos.
