Potential routes to carbon inclusion in apatite minerals: a DFT study |
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| Authors: | J A L Rabone N H de Leeuw |
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| Institution: | (1) School of Crystallography, Birkbeck College, Malet Street, London, WC1E 7HX, UK;(2) Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK |
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| Abstract: | We have conducted a computational study to investigate a number of possible routes for the incorporation of carbon into apatites.
Using density functional theory (DFT) we have calculated geometry optimised structures for fluor- and hydroxy-apatites with
and without various substitutions. We have studied several different carbonate substitutions, pure carbonate and pure formate
apatites, neutral carbon atoms occupying interstices, and carbon dioxide and acetylene absorbed in oxyapatite. |
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| Keywords: | Apatite Carbonate apatite Hydroxyapatite Formapatite Carbon inclusion |
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