Mechanism of incorporation of zinc into hydroxyapatite

Acta Biomaterialia

Volumn 6, Issue 6, 2010, Pages 2289-2293

  Matsunaga, Katsuyuki ^a,b   Murata, Hidenobu ^a   Mizoguchi, Teruyasu ^c   Atsushi Nakahira, ^d,e  

^a KYOTO UNIVERSITY   (Japan)

^b JAPAN FINE CERAMICS CENTER   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

^d Osaka Prefecture University   (Japan)

^e TOHOKU UNIVERSITY   (Japan)

Author keywords

Defect complex; First principles calculation; Formation energy; Solution pH; X ray absorption spectrum

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; DEFECTS; DOPING (ADDITIVES); TRACE ELEMENTS; X RAY ABSORPTION; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY; ZINC;

ATOMIC-LEVEL MECHANISMS; BONE FORMATION; CA 2+; DEFECT COMPLEX; FIRST PRINCIPLE CALCULATIONS; FIRST PRINCIPLES TOTAL ENERGY CALCULATIONS; FORMATION ENERGIES; SOLUTION PH; X-RAY ABSORPTION SPECTRUM; ZN 2+;

HYDROXYAPATITE;

CALCIUM ION; HYDROXYAPATITE; PROTON; ZINC ION; ZINC;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL COMPOSITION; ENERGY; PRIORITY JOURNAL; THERMOSTABILITY; X RAY ABSORPTION NEAR EDGE STRUCTURE; BONE PROSTHESIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; MATERIALS TESTING; METHODOLOGY;

BONE SUBSTITUTES; COMPUTER SIMULATION; CRYSTALLIZATION; DURAPATITE; MATERIALS TESTING; MODELS, CHEMICAL; ZINC;

EID: 77955473127     PISSN: 17427061     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actbio.2009.11.029     Document Type: Article

References (28)

1. Dorozhkin SV. Calcium orthophosphates. J Mater Sci 2007;42:1061-95.
2. Elliott JC. Structure and chemistry of the apatites and other calcium orthophosphates. Amsterdam: Elsevier; 1994.
3. Kawamura H, Ito A, Miyakawa S, Layrolle P, Ojima K, Ichinose N, et al. Stimulatory effect of zinc-releasing calcium phosphate implant on bone formation in rabbit femora. J Biomed Mater Res 2000;50:184-90.
4. Marie PJ, Ammann P, Boivin G, Rey C. Mechanisms of action and therapeutic potential of strontium in bone. Calcif Tissue Int 2001;69:121-9.
5. Patel PN. Magnesium calcium hydroxylapatite solid-solutions - preparation, IR and lattice-constant measurements. J Inorg Nucl Chem 1980;42:1129-32.
6. Bigi A, Foresti E, Gandolfi M, Grazzano M, Roveri N. Inhibiting effect of zinc on hydroxylapatite crystallization. J Inorg Biochem 1995;58:49-58.
7. Miyaji F, Kono Y, Suyama Y. Formation and structure of zinc-substituted calcium hydroxyapatite. Mater Res Bull 2005;40:209-20.
8. Matsunaga K. First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate. J Chem Phys 2008;128:245101.
9. Li J, Li Y, Zhang L, Zuo Y. Composition of calcium deficient Na-containing carbonate hydroxyapatite modified with Cu (II) and Zn (II) ions. Appl Surf Sci 2008;254:2844-50.
10. Fujii E, Ohkubo M, Tsuru K, Hayakawa S, Osaka A, Kawabata K, et al. Selective protein adsorption property and characterization of nano-crystalline zinccontaining hydroxyapatite. Acta Biomater 2006;2:69-74.
11. 2O and organic solvent. J Am Ceram Soc 1999;82:2029-32.
12. Tamai M, Isshiki T, Nishio K, Nakamura M, Nakahira A, Endoh H. A metastable phase in thermal decomposition of Ca-deficient hydroxyapatite. J Mater Sci Mater Med 2003;14:617-22.
13. Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996;54:11169-86.
14. Blöchl PE. Projector augmented-wave method. Phys Rev B 1994;50:17953-79.
15. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77:3865-8.
16. Kay MI, Young RA, Posner AS. Crystal structure of hydroxyapatite. Nature 1964;204:1050-2.
17. Matsunaga K. Theoretical investigation of the defect formation mechanism relevant to nonstoichiometry in hydroxyapatite. Phys Rev B 2008;77:104106.
18. Zahn D, Hochrein O. On the composition and atomic arrangement of calciumdeficient hydroxyapatite: an ab-initio analysis. J Solid State Chem 2008;181:1712-6.
19. Berry EE. Structure and composition of some calcium-deficient apatites. J Inorg Nucl Chem 1967;29:317-27.
20. Jeanjean J, McGrellis S, Rouchaud JC, Fedoroff M, Rondeau A, Perocheau S, et al. A crystallographic study of the sorption of cadmium on calcium hydroxyapatites: incidence of cationic vacancies. J Solid State Chem 1996;126:195-201.
21. Matsunaga K, Inamori H, Murata H. Theoretical trend of ion exchange ability with divalent cations in hydroxyapatite. Phys Rev B 2008;78:094101.
22. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, et al. First principles methods using CASTEP. Z Kristallogr 2005;220:567-70.
23. Gao SP, Pickard CJ, Payne MC, Zhu J, Yuan J. Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements. Phys Rev B 2008;77:115122.
24. Blaha P, Schwarz K, Madsen G, Kvasicka D, Luitz J. WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties. Techn. Universitat Wien, Austria; 2001. ISBN: 3-9501031-1-2.
25. Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B 1976;13:5188-92.
26. Mizoguchi T, Tanaka I, Gao SP, Pickard CJ. First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method. J Phys Condens Matter 2009;21:104204.
27. Takatsuka T, Hirano J, Matsumoto H, Honma T. X-ray absorption fine structure analysis of the local environment of zinc in dentine treated with zinc compounds. Eur J Oral Sci 2005;113:180-3.
28. Tang Y, Chappell HF, Dove MT, Reeder RJ, Lee YJ. Zinc incorporation into hydroxylapatite. Biomaterials 2009;30:2864-72.