Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations

Physical Chemistry Chemical Physics : PCCP
H F ChappellP D Bristowe

Abstract

The surface characteristics of hydroxyapatite (HA) are probed using a combination of NMR spectroscopy and first principles calculations. The NMR spectrum is taken from a bone sample and the first principles calculations are performed using a plane-wave density functional approach within the pseudopotential approximation. The computational work focuses on the (100) and (200) surfaces, which exhibit a representative range of phosphate, hydroxyl and cation bonding geometries. The shielding tensors for the 31P, 1H and 17O nuclei are calculated from the relaxed surface structures using an extension of the projector augmented-wave method. The calculated 31P chemical shifts for the surface slab are found to be significantly different from the bulk crystal and are consistent with the NMR data from bone and also synthetically prepared nanocrystalline samples of HA. Rotational relaxations of the surface phosphate ions and the sub-surface displacement of other nearby ions are identified as causing the main differences. The investigation points to further calculations of other crystallographic surfaces and highlights the potential of using NMR with ab initio modelling to fully describe the surface structure and chemistry of HA, which is es...Continue Reading

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Citations

Aug 2, 2013·The Journal of Chemical Physics·Alexander Slepko, Alexander A Demkov
Oct 10, 2014·The Journal of Chemical Physics·Bartomeu MonserratChris J Pickard
Aug 5, 2009·Physical Chemistry Chemical Physics : PCCP·Anne Lesage
Jul 10, 2012·Solid State Nuclear Magnetic Resonance·Barbara PavanMarco Fornari
Nov 26, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jérôme CunyJean-Baptiste d'Espinose de Lacaillerie
Apr 21, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Hong WuXingdong Zhang
Sep 9, 2011·Journal of the American Chemical Society·Nicolas FollietThierry Azaïs
Jun 4, 2020·Journal of the Royal Society, Interface·Helen F ChappellJonathan J Powell
May 3, 2019·Physical Chemistry Chemical Physics : PCCP·Kartik PilarAnthony K Cheetham
Nov 25, 2020·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Shikha AwasthiChandan Srivastava
Jan 24, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Marta CornoPiero Ugliengo
Jan 9, 2010·The Journal of Physical Chemistry. a·Igor MoudrakovskiJohn Ripmeester

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