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Mechanism of incorporation of zinc into hydroxyapatite

Paper ID Volume ID Publish Year Pages File Format Full-Text
1435 83 2010 5 PDF Available
Title
Mechanism of incorporation of zinc into hydroxyapatite
Abstract

The atomic level mechanism of incorporation of Zn2+ into hydroxyapatite (HAp), which is a potential dopant to promote bone formation, was investigated, based on first principles total energy calculations and experimental X-ray absorption near edge structure (XANES) analyses. It was found that Zn2+-doped HAp tends to have a Ca-deficient chemical composition and substitutional Zn2+ ions are associated with a defect complex with a Ca2+ vacancy and two charge compensating protons. Moreover, first principles calculations demonstrated that Zn2+ incorporation into HAp can take place by occupying the Ca2+ vacancy of the defect complex. The Ca2+ vacancy complex is not only the origin of the calcium deficiency in HAp, but also plays a key role in the uptake of trace elements during mineralization.

Keywords
First principles calculation; X-ray absorption spectrum; Defect complex; Formation energy; Solution pH
First Page Preview
Mechanism of incorporation of zinc into hydroxyapatite
Publisher
Database: Elsevier - ScienceDirect
Journal: Acta Biomaterialia - Volume 6, Issue 6, June 2010, Pages 2289–2293
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering