Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

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

doi:10.1039/c0cp01032d

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

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	15490-15500
Number of pages	11
Journal	Physical Chemistry Chemical Physics
Volume	12
Issue number	47
DOIs	https://doi.org/10.1039/c0cp01032d
State	Published - Dec 21 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Theoretical and experimental studies of substitution of cadmium into hydroxyapatite",

abstract = "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.",

author = "J. Terra and Gonzalez, {G. B.} and Rossi, {A. M.} and Eon, {J. G.} and Ellis, {D. E.}",

year = "2010",

month = dec,

day = "21",

doi = "10.1039/c0cp01032d",

language = "English (US)",

volume = "12",

pages = "15490--15500",

journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

AU - Terra, J.

AU - Gonzalez, G. B.

AU - Rossi, A. M.

AU - Eon, J. G.

AU - Ellis, D. E.

PY - 2010/12/21

Y1 - 2010/12/21

N2 - 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.

AB - 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.

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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Theoretical and experimental studies of substitution of cadmium into hydroxyapatite

Abstract

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