Journal
BIOMATERIALS
Volume 32, Issue 7, Pages 1826-1837Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.biomaterials.2010.11.017
Keywords
Hydroxyapatite; Magnesium; Solid state NMR; X-ray absorption spectroscopy; Computer modelling; Density functional theory
Funding
- CNRS [091461]
- BBSRC
- EPSRC
- University of Warwick
- University College London
- Royal Society
- European Regional Development Fund (ERDF)
- European Community [RII3-CT-2004-506008 - IA-SFS]
- AW NSERC
- UK's HPC Materials Chemistry Consortium [EPSRC EP/D504872]
- Ministry of Education, Science and Technology [R31-10069]
- Engineering and Physical Sciences Research Council [GR/S67142/02] Funding Source: researchfish
Ask authors/readers for more resources
The incorporation of Mg in hydroxyapatite (HA) was investigated using multinuclear solid state NMR, X-ray absorption spectroscopy (XAS) and computational modeling. High magnetic field Ca-43 solid state NMR and Ca K-edge XAS studies of a similar to 10% Mg-substituted HA were performed, bringing direct evidence of the preferential substitution of Mg in the Ca(II) position. H-1 and P-31 solid state NMR show that the environment of the anions is disordered in this substituted apatite phase. Both Density Functional Theory (DFT) and interatomic potential computations of Mg-substituted HA structures are in agreement with these observations. Indeed, the incorporation of low levels of Mg in the Ca(II) site is found to be more favourable energetically, and the NMR parameters calculated from these optimized structures are consistent with the experimental data. Calculations provide direct insight in the structural modifications of the HA lattice, due to the strong contraction of the M center dot center dot center dot O distances around Mg. Finally, extensive interatomic potential calculations also suggest that a local clustering of Mg within the HA lattice is likely to occur. Such structural characterizations of Mg environments in apatites will favour a better understanding of the biological role of this cation. (C) 2010 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available