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The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution

  • Gianfranco Ulian , Giovanni Valdrè EMAIL logo , Marta Corno and Piero Ugliengo
Published/Copyright: March 7, 2015
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American Mineralogist
From the journal American Mineralogist Volume 98 Issue 4

Abstract

In this work, the vibrational spectra of hexagonal hydroxylapatite OHAp (space group P63) and type A carbonated apatite [Ca10(PO4)6(CO3), space group P1] have been calculated with an ab initio approach by the density function method using the hybrid B3LYP functional and an all-electron polarized double-ζ quality Gaussian-type basis set using the CRYSTAL09 computer program. The effect on the vibrational properties due to improving the Ca pseudopotential, usually adopted in previous studies on hydroxylapatite, toward the present all-electron basis set has also been briefly addressed. The anharmonic correction for hydroxyl groups in OHAp has also been considered. The results of the modeling are in good agreement with the available FTIR and Raman data presented in the literature and can be useful to experimental researchers to assign unequivocally the bands in infrared and Raman spectra to specific fundamental vibrational modes.

Keywords : Hydroxylapatite; type A carbonated apatite; IR; vibrational properties; ab initio quantum mechanics; DFT
Received: 2012-8-6
Accepted: 2012-11-19
Published Online: 2015-3-7
Published in Print: 2013-4-1

© 2015 by Walter de Gruyter Berlin/Boston

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  1. Highlight and Breakthrough. A fresh look at crystals in the Bishop Tuff
  2. Actinides in Geology, Energy, and the Environment. Remobilization of U and REE and the formation of secondary minerals in oxidized U deposits
  3. Actinides in Geology, Energy, and the Environment. Revision of the symmetry and the crystal structure of čejkaite, Na4(UO2)(CO3)3
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  24. Hydrogen incorporation in crystalline zircon: Insight from ab initio calculations
  25. The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution
  26. STEM investigation of exsolution lamellae and “c” reflections in Ca-rich dolomite from the Platteville Formation, western Wisconsin
  27. Karenwebberite, Na(Fe2+,Mn2+)PO4, a new member of the triphylite group from the Malpensata pegmatite, Lecco Province, Italy
  28. The crystal structure of ramdohrite, Pb5.9Fe0.1Mn0.1In0.1Cd0.2Ag2.8Sb10.8S24: A new refinement
  29. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Discussion
  30. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Reply
https://doi.org/10.2138/am.2013.4315
Keywords for this article
Hydroxylapatite; type A carbonated apatite; IR; vibrational properties; ab initio quantum mechanics; DFT

Articles in the same Issue

  1. Highlight and Breakthrough. A fresh look at crystals in the Bishop Tuff
  2. Actinides in Geology, Energy, and the Environment. Remobilization of U and REE and the formation of secondary minerals in oxidized U deposits
  3. Actinides in Geology, Energy, and the Environment. Revision of the symmetry and the crystal structure of čejkaite, Na4(UO2)(CO3)3
  4. Characterization of ferric arsenate-sulfate compounds: Implications for arsenic control in refractory gold processing residues
  5. Crystal structure and chemistry of skarn-associated bismuthian vesuvianite
  6. Transformation of graphite to lonsdaleite and diamond in the Goalpara ureilite directly observed by TEM
  7. Quartz nanocrystals in the 2.48 Ga Dales Gorge banded iron formation of Hamersley, Western Australia: Evidence for a change from submarine to subaerial volcanism at the end of the Archean
  8. Synthesis and characterization of amphiboles along the tremolite–glaucophane join
  9. Elasticity of franklinite and trends for transition-metal oxide spinels
  10. Redox systematics of martian magmas with implications for magnetite stability
  11. Hydrogen incorporation and the oxidation state of iron in ringwoodite: A spectroscopic study
  12. Hydrous ringwoodite to 5 K and 35 GPa: Multiple hydrogen bonding sites resolved with FTIR spectroscopy
  13. Calibration of zircon as a Raman spectroscopic pressure sensor to high temperatures and application to water-silicate melt systems
  14. Computational study of the elastic behavior of the 2M1 muscovite-paragonite series
  15. Vanadium L2,3 XANES experiments and first-principles multielectron calculations: Impact of second-nearest neighboring cations on vanadium-bearing fresnoites
  16. A time-resolved X-ray diffraction study of Cs exchange into hexagonal H-birnessite
  17. Grain-boundary diffusion rates inferred from grain-size variations of quartz in metacherts from a contact aureole
  18. On the use of unpolarized infrared spectroscopy for quantitative analysis of absorbing species in birefringent crystals
  19. A computational model of cation ordering in the magnesioferrite-qandilite (MgFe2O4- Mg2TiO4) solid solution and its potential application to titanomagnetite (Fe3O4-Fe2TiO4)
  20. 3T-phlogopite from Kasenyi kamafugite (SW Uganda): EPMA, XPS, FTIR, and SCXRD study
  21. Revision of the crystal structure and chemical formula of haiweeite, Ca(UO2)2(Si5O12)(OH)2·6H2O
  22. Cation arrangement in the octahedral and tetrahedral sheets of cis-vacant polymorph of dioctahedral 2:1 phyllosilicates by quantum mechanical calculations
  23. High-pressure phase transitions of Fe3–xTixO4 solid solution up to 60 GPa correlated with electronic spin transition
  24. Hydrogen incorporation in crystalline zircon: Insight from ab initio calculations
  25. The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution
  26. STEM investigation of exsolution lamellae and “c” reflections in Ca-rich dolomite from the Platteville Formation, western Wisconsin
  27. Karenwebberite, Na(Fe2+,Mn2+)PO4, a new member of the triphylite group from the Malpensata pegmatite, Lecco Province, Italy
  28. The crystal structure of ramdohrite, Pb5.9Fe0.1Mn0.1In0.1Cd0.2Ag2.8Sb10.8S24: A new refinement
  29. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Discussion
  30. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Reply
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