Journal
ACTA BIOMATERIALIA
Volume 6, Issue 6, Pages 2289-2293Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.actbio.2009.11.029
Keywords
First principles calculation; X-ray absorption spectrum; Defect complex; Formation energy; Solution pH
Funding
- Ministry of Education, Culture, Sports and Technology (MEXT) of Japan
- Japan Society for the Promotion of Science
- Grants-in-Aid for Scientific Research [21360308] Funding Source: KAKEN
Ask authors/readers for more resources
The atomic level mechanism of incorporation of Zn(2+) 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 Zn(2+)-doped HAp tends to have a Ca-deficient chemical composition and substitutional Zn(2+) ions are associated with a defect complex with a Ca(2+) vacancy and two charge compensating protons. Moreover, first principles calculations demonstrated that Zn(2+) incorporation into HAp can take place by occupying the Ca(2+) vacancy of the defect complex. The Ca(2+) 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. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available