Zinc incorporation into hydroxylapatite

Yuanzhi Tang; Helen F. Chappell; Martin T. Dove; Richard J. Reeder; Young J. Lee

doi:10.1016/j.biomaterials.2009.01.043

Zinc incorporation into hydroxylapatite

Yuanzhi Tang, Helen F. Chappell, Martin T. Dove, Richard J. Reeder, Young J. Lee

Department of Earth and Environmental Sciences

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

184 Citations (Scopus)

Abstract

By theoretical modeling and X-ray absorption spectroscopy, the local coordination structure of Zn incorporated into hydroxylapatite was examined. Density function theory (DFT) calculations show that Zn favors the Ca2 site over the Ca1 site, and favors tetrahedral coordination. X-ray absorption near edge structure (XANES) spectroscopy results suggest one dominant coordination environment for the incorporated Zn, and no evidence was observed for other Zn-containing phases. Extended X-ray absorption fine structure (EXAFS) fitting of the synthetic samples confirms that Zn occurs in tetrahedral coordination, with two P shells at ∼2.85-3.07 Å, and two higher Ca shells at ∼3.71-4.02 Å. These fit results are consistent with the most favored DFT model for Zn substitution in the Ca2 site.

Original language	English
Pages (from-to)	2864-2872
Number of pages	9
Journal	Biomaterials
Volume	30
Issue number	15
DOIs	https://doi.org/10.1016/j.biomaterials.2009.01.043
Publication status	Published - 2009 May

Keywords

Apatite
Bone
Density function theory
Hydroxylapatite
X-ray absorption spectroscopy
Zinc

ASJC Scopus subject areas

Bioengineering
Ceramics and Composites
Biophysics
Biomaterials
Mechanics of Materials

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10.1016/j.biomaterials.2009.01.043

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@article{f2035386932b413991cff9251213c78f,

title = "Zinc incorporation into hydroxylapatite",

abstract = "By theoretical modeling and X-ray absorption spectroscopy, the local coordination structure of Zn incorporated into hydroxylapatite was examined. Density function theory (DFT) calculations show that Zn favors the Ca2 site over the Ca1 site, and favors tetrahedral coordination. X-ray absorption near edge structure (XANES) spectroscopy results suggest one dominant coordination environment for the incorporated Zn, and no evidence was observed for other Zn-containing phases. Extended X-ray absorption fine structure (EXAFS) fitting of the synthetic samples confirms that Zn occurs in tetrahedral coordination, with two P shells at ∼2.85-3.07 {\AA}, and two higher Ca shells at ∼3.71-4.02 {\AA}. These fit results are consistent with the most favored DFT model for Zn substitution in the Ca2 site.",

keywords = "Apatite, Bone, Density function theory, Hydroxylapatite, X-ray absorption spectroscopy, Zinc",

author = "Yuanzhi Tang and Chappell, {Helen F.} and Dove, {Martin T.} and Reeder, {Richard J.} and Lee, {Young J.}",

note = "Funding Information: YT and RJR were supported by Center for Environmental Molecular Science through NSF grant CHE-0221924. HFC and MTD acknowledge the support from NERC, UK. YJL was supported by the Korean Research Foundation Grant funded by the Korean Government (KRF-2007-331-C00250). Use of the National Synchrotron Light Source and Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886 and DE-AC02-06CH11357, respectively. ",

year = "2009",

month = may,

doi = "10.1016/j.biomaterials.2009.01.043",

language = "English",

volume = "30",

pages = "2864--2872",

journal = "Biomaterials",

issn = "0142-9612",

publisher = "Elsevier BV",

number = "15",

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TY - JOUR

T1 - Zinc incorporation into hydroxylapatite

AU - Tang, Yuanzhi

AU - Chappell, Helen F.

AU - Dove, Martin T.

AU - Reeder, Richard J.

AU - Lee, Young J.

N1 - Funding Information: YT and RJR were supported by Center for Environmental Molecular Science through NSF grant CHE-0221924. HFC and MTD acknowledge the support from NERC, UK. YJL was supported by the Korean Research Foundation Grant funded by the Korean Government (KRF-2007-331-C00250). Use of the National Synchrotron Light Source and Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886 and DE-AC02-06CH11357, respectively.

PY - 2009/5

Y1 - 2009/5

N2 - By theoretical modeling and X-ray absorption spectroscopy, the local coordination structure of Zn incorporated into hydroxylapatite was examined. Density function theory (DFT) calculations show that Zn favors the Ca2 site over the Ca1 site, and favors tetrahedral coordination. X-ray absorption near edge structure (XANES) spectroscopy results suggest one dominant coordination environment for the incorporated Zn, and no evidence was observed for other Zn-containing phases. Extended X-ray absorption fine structure (EXAFS) fitting of the synthetic samples confirms that Zn occurs in tetrahedral coordination, with two P shells at ∼2.85-3.07 Å, and two higher Ca shells at ∼3.71-4.02 Å. These fit results are consistent with the most favored DFT model for Zn substitution in the Ca2 site.

AB - By theoretical modeling and X-ray absorption spectroscopy, the local coordination structure of Zn incorporated into hydroxylapatite was examined. Density function theory (DFT) calculations show that Zn favors the Ca2 site over the Ca1 site, and favors tetrahedral coordination. X-ray absorption near edge structure (XANES) spectroscopy results suggest one dominant coordination environment for the incorporated Zn, and no evidence was observed for other Zn-containing phases. Extended X-ray absorption fine structure (EXAFS) fitting of the synthetic samples confirms that Zn occurs in tetrahedral coordination, with two P shells at ∼2.85-3.07 Å, and two higher Ca shells at ∼3.71-4.02 Å. These fit results are consistent with the most favored DFT model for Zn substitution in the Ca2 site.

KW - Apatite

KW - Bone

KW - Density function theory

KW - Hydroxylapatite

KW - X-ray absorption spectroscopy

KW - Zinc

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U2 - 10.1016/j.biomaterials.2009.01.043

DO - 10.1016/j.biomaterials.2009.01.043

M3 - Article

C2 - 19217156

AN - SCOPUS:62249115661

SN - 0142-9612

VL - 30

SP - 2864

EP - 2872

JO - Biomaterials

JF - Biomaterials

IS - 15

ER -

Zinc incorporation into hydroxylapatite

Abstract

Keywords

ASJC Scopus subject areas

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