Table of Contents Author Guidelines Submit a Manuscript
Advances in Condensed Matter Physics
Volume 2014, Article ID 609024, 8 pages
http://dx.doi.org/10.1155/2014/609024
Research Article

Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

1Departamento de Física, Universidade Federal de Sergipe, 49100-000 São Cristóvão, SE, Brazil
2Departamento de Física, Universidade Federal de Sergipe, 49500-000 Itabaiana, SE, Brazil

Received 26 June 2014; Revised 4 September 2014; Accepted 16 September 2014; Published 12 October 2014

Academic Editor: Dario Alfe

Copyright © 2014 Ricardo D. S. Santos and Marcos V. dos S. Rezende. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. A. Costescu, I. Pasuk, F. Ungureanu et al., “Physico-chemical properties of nano-sized hexagonal hydroxyapatite powder synthesized by sol-gel,” Digest Journal of Nanomaterials and Biostructures, vol. 5, no. 4, pp. 989–1000, 2010. View at Google Scholar
  2. C. S. Ciobanu, E. Andronescu, A. Stoicu et al., “Influence of annealing treatment of nano-hydroxyapatite bioceramics on the vibrational properties,” Digest Journal of Nanomaterials and Biostructures, vol. 6, no. 2, pp. 609–624, 2011. View at Google Scholar · View at Scopus
  3. C. S. Ciobanu, E. Andronescu, B. S. Vasile, C. M. Valsangiacom, R. V. Ghita, and D. Predoi, “Looking for new synthesis of hydroxyapatite doped with europium,” Optoelectronics and Advanced Materials, Rapid Communications, vol. 4, no. 10, pp. 1515–1519, 2010. View at Google Scholar · View at Scopus
  4. D. Predoi, S. Derible, and H. Duflo, “Synthesis and ultrasonic characterization of hydroxyapatite ceramic powders,” Journal of Optoelectronics and Advanced Materials, vol. 11, no. 6, pp. 852–856, 2009. View at Google Scholar · View at Scopus
  5. D. Predoi, R. A. Vatasescu-Balcan, I. Pasuk, R. Trusca, and M. Costache, “Calcium phosphate ceramics for biomedical applications,” Journal of Optoelectronics and Advanced Materials, vol. 10, no. 8, pp. 2151–2155, 2008. View at Google Scholar · View at Scopus
  6. T. S. B. Narasaraju and D. E. Phebe, “Some physico-chemical aspects of hydroxylapatite,” Journal of Materials Science, vol. 31, no. 1, pp. 1–21, 1996. View at Google Scholar · View at Scopus
  7. S. I. Stupp and P. V. Braun, “Molecular manipulation of microstructures: biomaterials, ceramics, and semiconductors,” Science, vol. 277, no. 5330, pp. 1242–1248, 1997. View at Publisher · View at Google Scholar · View at Scopus
  8. W. Suchanek and M. Yoshimura, “Processing and properties of hydroxyapatite-based biomaterials for use as hard tissue replacement implants,” Journal of Materials Research, vol. 13, pp. 94–117, 1998. View at Publisher · View at Google Scholar
  9. M. Y. Ma, Y. J. Zhu, L. Li, and S. W. Cao, “Nanostructured porous hollow ellipsoidal capsules of hydroxyapatite and calcium silicate: preparation and application in drug delivery,” Journal of Materials Chemistry, vol. 18, pp. 2722–2727, 2008. View at Publisher · View at Google Scholar
  10. A. Maitra, “Calcium phosphate nanoparticles: second-generation nonviral vectors in gene therapy,” Expert Review of Molecular Diagnostics, vol. 5, no. 6, pp. 893–905, 2005. View at Publisher · View at Google Scholar
  11. Y. R. Cai and R. K. Tang, “Calcium phosphate nanoparticles in biomineralization and biomaterials,” Journal of Materials Chemistry, vol. 18, no. 32, pp. 3775–3787, 2008. View at Publisher · View at Google Scholar
  12. Y. Tanaka, T. Iwasaki, K. Katayama, J. Hojo, and K. Yamashita, “Effect of ionic polarization on crystal structure of hydroxyapatite ceramic with hydroxide nonstoichiometry,” Journal of the Japan Society of Powder and Powder Metallurgy, vol. 57, no. 7, pp. 520–528, 2010. View at Publisher · View at Google Scholar · View at Scopus
  13. D. Shi, J. Lian, W. Wang et al., “Luminescent carbon nanotubes by surface functionalization,” Advanced Materials, vol. 18, no. 2, pp. 189–193, 2006. View at Publisher · View at Google Scholar · View at Scopus
  14. R. Ternane, M. Trabelsi-Ayedi, N. Kbir-Ariguib, and B. Piriou, “Luminescent properties of Eu3+ in calcium hydroxyapatite,” Journal of Luminescence, vol. 81, no. 3, pp. 165–170, 1999. View at Publisher · View at Google Scholar · View at Scopus
  15. M. Gaft, R. Reisfeld, G. Panczer, S. Shoval, B. Champagnon, and G. Boulon, “Eu3+ luminescence in high-symmetry sites of natural apatite,” Journal of Luminescence, vol. 72–74, pp. 572–574, 1997. View at Publisher · View at Google Scholar · View at Scopus
  16. D. Predoi, M. Barsan, E. Andronescu, R. A. Vatasescu-Balcan, and M. Costache, “Hydroxyapatite-iron oxide bioceramic prepared using nano-size powders,” Journal of Optoelectronics and Advanced Materials, vol. 9, no. 11, pp. 3609–3613, 2007. View at Google Scholar · View at Scopus
  17. D. Predoi, R. V. Ghita, F. Ungureanu, C. C. Negrila, R. A. Vatasescu-Balcan, and M. Costache, “Characteristics of hydroxyapatite thin films,” Journal of Optoelectronics and Advanced Materials, vol. 9, no. 12, pp. 3827–3831, 2007. View at Google Scholar · View at Scopus
  18. A. Zounani, D. Zambon, and J. C. Cousseins, “Optical properties of Eu3+ activated Sr10F2 (PO4) 6 elaborated by coprecipitation,” Journal of Alloys and Compounds, vol. 188, pp. 82–86, 1992. View at Publisher · View at Google Scholar · View at Scopus
  19. R. G. Pappalardo, J. Walsh, and R. B. Hunt Jr., “Ceriumactivated halophosphate phosphors,” Journal of the Electrochemical Society, vol. 130, no. 10, pp. 2087–2096, 1983. View at Publisher · View at Google Scholar · View at Scopus
  20. T. S. de Araujo, Z. S. MacEdo, P. A. S. C. de Oliveira, and M. E. G. Valerio, “Production and characterization of pure and Cr3+-doped hydroxyapatite for biomedical applications as fluorescent probes,” Journal of Materials Science, vol. 42, no. 7, pp. 2236–2243, 2007. View at Publisher · View at Google Scholar · View at Scopus
  21. M. E. Fleet and Y. Pan, “Site preference of Nd in fluorapatite [Ca10(PO4)6F2],” Journal of Solid State Chemistry, vol. 112, no. 1, pp. 78–81, 1994. View at Publisher · View at Google Scholar
  22. F. M. Ryan, R. W. Warren, R. H. Hopkins, and J. Murphy, “Selective site laser excitation and ESR studies of Nd3+ Ions in Ca5 (PO4)3F ,” Journal of the Electrochemical Society, vol. 125, no. 9, pp. 1493–1498, 1978. View at Publisher · View at Google Scholar · View at Scopus
  23. L. D. DeLoach, S. A. Payne, L. L. Chase, L. K. Smith, W. L. Kway, and W. F. Krupke, “Evaluation of absorption and emission properties of Yb3+ doped crystals for laser applications,” IEEE Journal of Quantum Electronics, vol. 29, no. 4, pp. 1179–1191, 1993. View at Publisher · View at Google Scholar · View at Scopus
  24. L. D. DeLoach, S. A. Payne, W. L. Kway, J. B. Tassano, S. N. Dixit, and W. F. Krupke, “Vibrational structure in the emission spectra of Yb3+-doped apatite crystals,” Journal of Luminescence, vol. 62, no. 2, pp. 85–94, 1994. View at Publisher · View at Google Scholar · View at Scopus
  25. K. Spariosu, R. D. Stultz, M. Birnbaum, T. H. Allik, and J. A. Hutchinson, “Er:Ca5(PO4)3F saturable-absorber Q switch for the Er:glass laser at 1.53 μm,” Applied Physics Letters, vol. 62, no. 22, pp. 2763–2765, 1993. View at Publisher · View at Google Scholar · View at Scopus
  26. C. A. Barta, K. Sachs-Barrable, J. Jia, K. H. Thompson, K. M. Wasan, and C. Orvig, “Lanthanide containing compounds for therapeutic care in bone resorption disorders,” Dalton Transactions, no. 43, pp. 5019–5030, 2007. View at Publisher · View at Google Scholar · View at Scopus
  27. T. J. Webster, E. A. Massa-Schlueter, J. L. Smith, and E. B. Slamovich, “Osteoblast response to hydroxyapatite doped with divalent and trivalent cations,” Biomaterials, vol. 25, no. 11, pp. 2111–2121, 2004. View at Publisher · View at Google Scholar · View at Scopus
  28. P. P. Yang, Z. W. Quan, C. X. Li, X. J. Kang, H. Z. Lian, and J. Lin, “Bioactive, luminescent and mesoporous europium-doped hydroxyapatite as a drug carrier,” Biomaterials, vol. 29, no. 32, pp. 4341–4347, 2008. View at Publisher · View at Google Scholar · View at Scopus
  29. Y. C. Han, X. Y. Wang, and S. P. Li, “Biocompatible europium doped hydroxyapatite nanoparticles as a biological fluorescent probe,” Current Nanoscience, vol. 6, no. 2, pp. 178–183, 2010. View at Google Scholar
  30. M. Bottrill, L. Kwok, and N. J. Long, “Lanthanides in magnetic resonance imaging,” Chemical Society Reviews, vol. 35, no. 6, pp. 557–571, 2006. View at Publisher · View at Google Scholar · View at Scopus
  31. N. H. de Leeuw, J. R. Bowe, and J. A. L. Rabone, “A computational investigation of stoichiometric and calcium-deficient oxy- and hydroxy-apatites,” Faraday Discussions, vol. 134, pp. 195–214, 2007. View at Publisher · View at Google Scholar · View at Scopus
  32. R. Snyders, D. Music, D. Sigumonrong, B. Schelnberger, J. Jensen, and J. M. Schneider, “Experimental and ab initio study of the mechanical properties of hydroxyapatite,” Applied Physics Letters, vol. 90, no. 19, Article ID 193902, 2007. View at Publisher · View at Google Scholar · View at Scopus
  33. A. Pedone, M. Corno, B. Civalleri et al., “An ab initio parameterized interatomic force field for hydroxyapatite,” Journal of Materials Chemistry, vol. 17, no. 20, pp. 2061–2068, 2007. View at Publisher · View at Google Scholar · View at Scopus
  34. S. Cotton, Lanthanide and Actinide Chemistry, John Wiley & Sons, Chichester, UK, 2006.
  35. M. V. S. dos Rezende, P. J. Montes, M. E. G. Valerio, and R. A. Jackson, “The optical properties of Eu3+ doped BaAl2O4: a computational and spectroscopic study,” Optical Materials, vol. 34, no. 8, pp. 1434–1439, 2012. View at Publisher · View at Google Scholar · View at Scopus
  36. B. G. Dick and A. W. Overhauser, “Theory of the Dielectric Constants of Alkali Halide Crystals,” Physical Review, vol. 112, no. 1, pp. 90–103, 1958. View at Publisher · View at Google Scholar · View at Scopus
  37. D. Mkhonto and N. H. de Leeuw, “A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: Introducing a Ca10(PO4)6F2 potential model,” Journal of Materials Chemistry, vol. 12, no. 9, pp. 2633–2642, 2002. View at Publisher · View at Google Scholar · View at Scopus
  38. Z. Du and N. H. de Leeuw, “A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces,” Surface Science, vol. 554, no. 2-3, pp. 193–210, 2004. View at Publisher · View at Google Scholar
  39. N. H. de Leeuw and T. G. Cooper, “The layering effect of water on the structure of scheelite,” Physical Chemistry Chemical Physics, vol. 5, no. 3, pp. 433–436, 2003. View at Publisher · View at Google Scholar
  40. T. S. Bush, J. D. Gale, C. R. A. Catlow, and P. D. Battle, “Self-consistent interatomic potentials for the simulation of binary and ternary oxides,” Journal of Materials Chemistry, vol. 4, pp. 831–837, 1994. View at Publisher · View at Google Scholar
  41. A. Pedone, G. Malavasi, M. C. Menziani, A. N. Cormack, and U. Segre, “A new self-consistent empirical interatomic potential model for oxides, silicates, and silicas-based glasses,” The Journal of Physical Chemistry B, vol. 110, no. 24, pp. 11780–11795, 2006. View at Publisher · View at Google Scholar · View at Scopus
  42. N. Y. Mostafa and P. W. Brown, “Computer simulation of stoichiometric hydroxyapatite. Structure and substitutions,” Journal of Physics and Chemistry of Solids, vol. 68, no. 3, pp. 431–437, 2007. View at Google Scholar
  43. J. D. Gale, “GULP: a computer program for the symmetry-adapted simulation of solids,” Journal of the Chemical Society, Faraday Transactions, vol. 93, no. 4, pp. 629–637, 1997. View at Publisher · View at Google Scholar
  44. N. F. Mott and M. J. Littleton, “Conduction in polar crystals. I. Electrolytic conduction in solid salts,” Transactions of the Faraday Society, vol. 34, pp. 485–499, 1938. View at Publisher · View at Google Scholar · View at Scopus
  45. W. T. Lee, M. T. Dove, and E. K. H. Salje, “Surface relaxations in hydroxyapatite,” Journal of Physics Condensed Matter, vol. 12, no. 48, pp. 9829–9841, 2000. View at Publisher · View at Google Scholar · View at Scopus
  46. J. A. L. Rabone and N. H. de Leeuw, “Interatomic potential models for natural apatite crystals: incorporating strontium and the lanthanides,” Journal of Computational Chemistry, vol. 27, no. 2, pp. 253–266, 2006. View at Publisher · View at Google Scholar · View at Scopus
  47. S. Hauptmann, H. Dufner, J. Brickmann, S. M. Kast, and R. S. Berry, “Potential energy function for apatites,” Physical Chemistry Chemical Physics, vol. 5, no. 3, pp. 635–639, 2003. View at Publisher · View at Google Scholar · View at Scopus
  48. N. H. De Leeuw, “Local ordering of hydroxy groups in hydroxyapatite,” Chemical Communications, no. 17, pp. 1646–1647, 2001. View at Google Scholar · View at Scopus
  49. J. M. Hughes, M. Calmeron, and K. D. Crowley, “Structural variations in natural F, OH and Cl apatites,” American Mineralogist, vol. 74, pp. 870–876, 1989. View at Google Scholar
  50. J. L. Katz and K. Ukraincik, “On the anisotropic elastic properties of hydroxyapatite,” Journal of Biomechanics, vol. 4, no. 3, pp. 221–227, 1971. View at Publisher · View at Google Scholar · View at Scopus
  51. J. C. Elliott, Structure and Chemistry of the Apatite and Other Calcium Orthophosphates, Elsevier, Amsterdam, The Netherlands, 1994.
  52. R. M. Wilson, J. C. Elliott, S. E. P. Dowker, and L. M. Rodriguez-Lorenzo, “Rietveld refinements and spectroscopic studies of the structure of Ca-deficient apatite,” Biomaterials, vol. 26, no. 11, pp. 1317–1327, 2005. View at Publisher · View at Google Scholar · View at Scopus
  53. L. M. Rodriguez-Lorenzo, “Studies on calcium deficient apatites structure by means of MAS-NMR spectroscopy,” Journal of Materials Science: Materials in Medicine, vol. 16, no. 5, pp. 393–398, 2005. View at Google Scholar
  54. P. Martin, G. Carlot, A. Chevarier, C. Den-Auwer, and G. Panczer, “Mechanisms involved in thermal diffusion of rare earth elements in apatite,” Journal of Nuclear Materials, vol. 275, no. 3, pp. 268–276, 1999. View at Publisher · View at Google Scholar · View at Scopus
  55. M. Wakamura, K. Kandori, and T. Ishikawa, “Surface composition of calcium hydroxyapatite modified with metal ions,” Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 142, no. 1, pp. 107–116, 1998. View at Publisher · View at Google Scholar · View at Scopus
  56. R. D. Shannon, “Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides,” Acta Crystallographica Section A, vol. 32, part 5, pp. 751–767, 1976. View at Publisher · View at Google Scholar
  57. R. Jagannathan and M. Kottaisamy, “Eu3+ luminescence: a spectral probe in M5(PO4)3X apatites (M=Ca or Sr; X=F, Cl, Br or OH),” Journal of Physics: Condensed Matter, vol. 7, no. 44, pp. 8453–8466, 1995. View at Publisher · View at Google Scholar · View at Scopus
  58. I. Mayer, J. D. Layani, A. Givan, M. Gaft, and P. Blanc, “La ions in precipitated hydroxyapatites,” Journal of Inorganic Biochemistry, vol. 73, no. 4, pp. 221–226, 1999. View at Publisher · View at Google Scholar · View at Scopus