Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.
Acta Biomater. 2010 Jun;6(6):2289-93. doi: 10.1016/j.actbio.2009.11.029. Epub 2009 Nov 26.
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.
基于第一性原理的总能量计算和实验 X 射线吸收近边结构（XANES）分析，研究了 Zn(2+)掺入羟基磷灰石（HAp）中的原子水平机制。HAp 是一种潜在的促进骨形成的掺杂剂，研究发现 Zn(2+)-掺杂 HAp 往往具有 Ca 缺乏的化学成分，取代的 Zn(2+)离子与具有 Ca(2+)空位和两个电荷补偿质子的缺陷复合物相关联。此外，第一性原理计算表明，Zn(2+)可以通过占据缺陷复合物中的 Ca(2+)空位进入 HAp。Ca(2+)空位复合物不仅是 HAp 中钙缺乏的根源，而且在矿化过程中微量元素的摄取中起着关键作用。
