Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

Substitution of cadmium into bulk hydroxyapatite Ca((10-x))Cd(x)(PO(4))(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 elec...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2010-12, Vol.12 (47), p.15490-15500
Main Authors: TERRA, J, GONZALEZ, G. B, ROSSI, A. M, EON, J. G, ELLIS, D. E
Format: Article
Language:English
Subjects:
Cadmium
Cadmium - chemistry
Calcium - chemistry
Chemistry
Covalence
Density functional theory
Durapatite - chemistry
Exact sciences and technology
Fourier transforms
General and physical chemistry
Hydroxyapatite
Mathematical analysis
Models, Chemical
Occupation
Site preference (crystals)
Spectroscopy, Fourier Transform Infrared
X-Ray Diffraction
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Summary:Substitution of cadmium into bulk hydroxyapatite Ca((10-x))Cd(x)(PO(4))(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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c0cp01032d