First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate.

@article{Matsunaga2008FirstprinciplesSO,
  title={First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate.},
  author={Katsuyuki Matsunaga},
  journal={The Journal of chemical physics},
  year={2008},
  volume={128 24},
  pages={245101}
}
First-principles calculations are performed for Mg(2+) and Zn(2+) substitution in hydroxyapatite (HAp) and octacalcium phosphate (OCP), because the foreign ions are known to play an important role for bone formation. In order to study their possible location in the system of HAp in contact with the aqueous solution, OCP is considered as a structural model of the transition region between HAp and the solution. It is found that, when the foreign ions substitute for Ca sites, the surrounding… CONTINUE READING

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