caa a22 4500 463217268 CHVBK 20180405153200.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s00269-007-0165-7 doi (NATIONALLICENCE)springer-10.1007/s00269-007-0165-7 Potential routes to carbon inclusion in apatite minerals: a DFT study [Elektronische Daten] [J. Rabone, N. de Leeuw] 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. Springer-Verlag, 2007 Apatite nationallicence Carbonate apatite nationallicence Hydroxyapatite nationallicence Formapatite nationallicence Carbon inclusion nationallicence Rabone J. School of Crystallography, Birkbeck College, Malet Street, WC1E 7HX, London, UK aut de Leeuw N. Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut Physics and Chemistry of Minerals Springer-Verlag 34/7(2007-09-01), 495-506 0342-1791 34:7<495 2007 34 269 https://doi.org/10.1007/s00269-007-0165-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00269-007-0165-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rabone J. School of Crystallography, Birkbeck College, Malet Street, WC1E 7HX, London, UK aut NATIONALLICENCE 700 1- de Leeuw N. Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London, UK aut NATIONALLICENCE 773 0- Physics and Chemistry of Minerals Springer-Verlag 34/7(2007-09-01), 495-506 0342-1791 34:7<495 2007 34 269 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer