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Issue 47, 2010
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Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

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Abstract

Substitution of cadmium into bulk hydroxyapatite Ca(10−x)Cdx(PO4)6(OH)2 (CdHA: x = 0.12, 1.3, 2.5) is studied by combining X-ray diffraction data from synchrotron radiation, Fourier transform infra-red spectroscopy (FTIR) and density functional theory (DFT) calculations. Energetic and electronic analyses are carried out for several configurations of Cd substitution for Ca at both cationic sites. Rietveld analysis shows preferential occupation of the Ca2 site by cadmium. FTIR data suggest a non-negligible covalent character of Cd–OH. The much-discussed cation site preference for substitution is determined on the basis of relaxed-lattice energetics, and interpreted in terms of chemical concepts; theory indicates that the Ca2 site is clearly favored and this preference is related to the more covalent character of this site compared to that of site 1.

Graphical abstract: Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

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Supplementary files

Article information


Submitted
30 Jun 2010
Accepted
20 Aug 2010
First published
25 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 15490-15500
Article type
Paper

Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

J. Terra, G. B. Gonzalez, A. M. Rossi, J. G. Eon and D. E. Ellis, Phys. Chem. Chem. Phys., 2010, 12, 15490
DOI: 10.1039/C0CP01032D

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