Literature indicate that Calcium cannot be simply substituted by Magnesium in the hydroxylapatite (HAP) structure. The geometry (hence the packing) is different in magnesium doped HAP. Is it possible to get coordinates of magnesium doped HAP?
Looking at http://www.quantumwise.com/, they have VNL gui for dope structure and free for academics.
Dear Neha,
You might be interested in this paper:
https://www.researchgate.net/publication/236183441_A_Computational_Study_of_Magnesium_Incorporation_in_the_Bulk_and_Surfaces_of_Hydroxyapatite
Kind regards,
Ricardo.
Article A Computational Study of Magnesium Incorporation in the Bulk...
Hello,
Look into this article;
'Magnesium incorporation into hydroxyapatite'
Biomaterials, 2011, Vol.32 (No.7). pp. 1826-1837
http://www.sciencedirect.com/science/article/pii/S0142961210014560
Mg can be easily doped in HA and it is confirmed by XRD of pure HA and Mg-doped HA. XRD of Mg-doped HA revealed that there is slight peak shift towards lower angle representing the incorporation of Mg in HA. For more detail you can read the following paper.
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