期刊
ACTA BIOMATERIALIA
卷 6, 期 6, 页码 2289-2293出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.actbio.2009.11.029
关键词
First principles calculation; X-ray absorption spectrum; Defect complex; Formation energy; Solution pH
资金
- 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
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.
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