Magnesium incorporation into hydroxyapatite

Laurencin, D. and Almora-Barrios, N. and de Leeuw, N.H. and Gervais, C. and Bonhomme, C. and Mauri, F. and Chrzanowski, W. and Knowles, J.C. and Newport, Robert J. and Wong, A. and Gan, Z. and Smith, M.E. (2011) Magnesium incorporation into hydroxyapatite. Biomaterials, 32 (7). pp. 1826-1837. ISSN 01429612 (ISSN). (doi: (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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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 43Ca solid state NMR and Ca K-edge XAS studies of a 10% Mg-substituted HA were performed, bringing direct evidence of the preferential substitution of Mg in the Ca(II) position. 1H and 31P 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 MO 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. © 2010 Elsevier Ltd.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Biomaterials [Field not mapped to EPrints] C2 - 21144581 [Field not mapped to EPrints] AD - Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom [Field not mapped to EPrints] AD - University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AY, United Kingdom [Field not mapped to EPrints] AD - UPMC Univ Paris 06, UMR CNRS 7574, Laboratoire de Chimie de la Matière Condensée de Paris, F-75005 Paris, France [Field not mapped to EPrints] AD - UPMC Univ Paris 06, UMR CNRS 7590, Institut de Minéralogie et Physique des Milieux Condensés, F-75015 Paris, France [Field not mapped to EPrints] AD - Eastman Dental Institute, University College London, 256 Gray's Inn Road, London WC1X 8LD, United Kingdom [Field not mapped to EPrints] AD - WCU Research Centre of Nanobiomedical Science, Dankook University, San#29, Anseo-dong, Dongnam-gu, Cheonan-si, Chungnam, 330-714, South Korea [Field not mapped to EPrints] AD - School of Physical Sciences, University of Kent, Ingram Building, Canterbury CT2 7NH, United Kingdom [Field not mapped to EPrints] AD - Center of Interdisciplinary Magnetic Resonance, National High Magnetic Field Laboratory, Tallahassee, FL 32310, United States [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Computer modelling, Density functional theory, Hydroxyapatite, Magnesium, Solid state NMR, X-ray absorption spectroscopy, Computational modeling, Computer modelling, Density functionals, Experimental data, High magnetic fields, Interatomic potential, Local clustering, Low level, Multinuclear solid state NMR, Optimized structures, Solid state NMR, Structural characterization, Structural modifications, Absorption, Apatite, Calcium, Density functional theory, Hydroxyapatite, Light polarization, Magnesium, Magnetic fields, Nuclear magnetic resonance, Phosphate minerals, X ray absorption, X ray absorption spectroscopy, X rays, Absorption spectroscopy, hydroxyapatite, magnesium, article, density functional theory, phosphorus nuclear magnetic resonance, priority journal, proton nuclear magnetic resonance, X ray absorption spectroscopy, Biocompatible Materials, Durapatite, Magnesium, Magnetic Resonance Spectroscopy, X-Ray Absorption Spectroscopy
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QD Chemistry > QD478 Solid State Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Giles Tarver
Date Deposited: 11 Feb 2015 12:28 UTC
Last Modified: 19 Feb 2015 15:55 UTC
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