Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

J. Terra*, G. B. Gonzalez, A. M. Rossi, J. G. Eon, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


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

Original languageEnglish (US)
Pages (from-to)15490-15500
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number47
StatePublished - Dec 21 2010

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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