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Publication Detail
Magnesium incorporation into hydroxyapatite
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Laurencin D, Almora-Barrios N, de Leeuw NH, Gervais C, Bonhomme C, Mauri F, Chrzanowski W, Knowles JC, Newport RJ, Wong A, Gan ZH, Smith ME
  • Publisher:
    ELSEVIER SCI LTD
  • Publication date:
    03/2011
  • Pagination:
    1826, 1837
  • Journal:
    BIOMATERIALS
  • Volume:
    32
  • Issue:
    7
  • Print ISSN:
    0142-9612
  • Language:
    EN
  • Keywords:
    Hydroxyapatite, Magnesium, Solid state NMR, X-ray absorption spectroscopy, Computer modelling, Density functional theory, SOLID-STATE NMR, RAY-ABSORPTION SPECTROSCOPY, PLANE-WAVE CALCULATIONS, SUBSTITUTED HYDROXYAPATITE, EFFICIENT PSEUDOPOTENTIALS, CALCIUM HYDROXYAPATITE, MAGNETIC-RESONANCE, FLUORIDE IONS, ENVIRONMENTS, SURFACE
  • Addresses:
    Laurencin, D
    CNRS UM2 ENSCM UM1
    Inst Charles Gerhardt Montpellier
    UMR 5253
    CC 1701
    F-34095
    Montpellier
    5
    France

    Dankook Univ
    WCU Res Ctr Nanobiomed Sci
    Cheonan Si
    330714
    Chungnam
    South Korea
Abstract
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.
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