New insights into oxygen environments generated during phosphate glass alteration: A combined 17O MAS and MQMAS NMR and first principles calculations study

Physical Chemistry Chemical Physics

Volumn 12, Issue 31, 2010, Pages 9053-9062

  Forler, Nina ^a   Vasconcelos, Filipe ^a   Cristol, Sylvain ^a   Paul, Jean François ^a   Montagne, Lionel ^a   Charpentier, Thibault ^b   Mauri, Francesco ^c   Delevoye, Laurent ^a  

^a Ecole Nationale Superieure de Chimie de Lille   (France)

^b CNRS UMR 3299   (France)

^c UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; PHOSPHATE; SODIUM DIHYDROGEN PHOSPHATE;

ARTICLE; CHEMISTRY; CONFORMATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR CONFORMATION; OXYGEN; OXYGEN ISOTOPES; PHOSPHATES;

EID: 77955113397     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c003550e     Document Type: Article

References (68)

1. K. Karapetyan, V. Senichenkov, G. Zenin, M. Ryabova Russ. J. Appl. Chem., 2005, 78, 9, 1383-1385
2. V. Ivanenko, G. Karapetyan, A. Lipovskii, L. Maksimov, V. Rusan, D. Tagantsev, B. Tatarintsev, J. Fleckenstein, E. Schnug Landbauforschung Volkenrode, 2007, 57, 4, 323-332
3. E. Abou Neel, D. Pickup, S. Valappil, R. Newport, J. Knowles J. Mater. Chem., 2009, 19, 6, 690-701
4. S. Valappil, D. Ready, E. Abou Neel, D. Pickup, L. O’Dell, W. Chrzanowski, J. Pratten, R. Newport, M. Smith, M. Wilson, J. Knowles Acta Biomater., 2009, 5, 4, 1198-1210
5. E. Oelkers, J.-M. Montel Elements, 2008, 4, 2, 113-116
6. V. Sigaev, S. Lotarev, P. Sarkisov, S. Stefanovich, O. Akimova, B. Champagnon, D. Vouagner, V. Califano, G. Komandin, A. Volkov, V. Koltashev, V. Plotnichenko, P. Pernice, A. Aronne, E. Fanelli J. Non-Cryst. Solids, 2006, 352, 38-39, 4142-4148
7. M. Dussauze, E. Kamitsos, E. Fargin, V. Rodriguez J. Phys. Chem. C, 2007, 111, 39, 14560-14566
8. C. Mercier, L. Montagne, H. Sfihi, G. Palavit J. Non-Cryst. Solids, 1999, 256-257, 124-129
9. J. Clément, J. Manero, J. Planell, G. Avila, S. Martinez J. Mater. Sci.: Mater. Med., 1999, 10, 12, 729-732
10. D. Pickup, P. Guerry, R. Moss, J. Knowles, M. Smith, R. Newport J. Mater. Chem., 2007, 17, 45, 4777-4784
11. P. Bingham, R. Hand Adv. Appl. Ceram., 2006, 105, 1, 21-31
12. P. Bingham, R. Hand, S. Forder, A. Lavaysierre, F. Deloffre, S. Kilcoyne, I. Yasin Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B, 2006, 47, 4, 313-317
13. P. Bingham, R. Hand, O. Hannant, S. Forder, S. Kilcoyne J. Non-Cryst. Solids, 2009, 355, 28-30, 1526-1538
14. R. Brow J. Non-Cryst. Solids, 2000, 263-264, 1-28
15. R. Wenslow, K. Mueller J. Phys. Chem. B, 1998, 102, 45, 9033-9038
16. D. Carta, D. Pickup, J. Knowles, I. Ahmed, M. Smith, R. Newport J. Non-Cryst. Solids, 2007, 353, 18-21, 1759-1765
17. T. Alam, D. Lang Chem. Phys. Lett., 2001, 336, 5-6, 385-391
18. T. Alam, B. Tischendorf, R. Brow Solid State Nucl. Magn. Reson., 2005, 27, 1-2, 99-111
19. R. Hussin, D. Holland, R. Dupree J. Non-Cryst. Solids, 1998, 232-234, 440-445
20. F. Angeli, T. Charpentier, M. Gaillard, P. Jollivet J. Non-Cryst. Solids, 2008, 354, 31, 3713-3722
21. L.-S. Du, L. Peng, J. Stebbins J. Non-Cryst. Solids, 2007, 353, 30-31, 2910-2918
22. S. Ashbrook, A. Berry, D. Frost, A. Gregorovic, C. Pickard, J. Readman, S. Wimperis J. Am. Chem. Soc., 2007, 129, 43, 13213-13224
23. S. Lee, M. Deschamps, J. Hiet, D. Massiot, S. Park J. Phys. Chem. B, 2009, 113, 15, 5162-5167
24. T. M. Alam, J. M. Segall J. Mol. Struct.: Theochem, 2004, 674, 167-175
25. L. Frydman, J. Harwood J. Am. Chem. Soc., 1995, 117, 19, 5367-5368
26. A. Medek, J. Harwood, L. Frydman J. Am. Chem. Soc., 1995, 117, 51, 12779-12787
27. Z. Gan J. Am. Chem. Soc., 2000, 122, 13, 3242-3243
28. Z. Gan J. Chem. Phys., 2001, 114, 24, 10845-10853
29. C. J. Pickard, F. Mauri Phys. Rev. B: Condens. Matter Mater. Phys., 2001, 63, 245101.
30. M. Profeta, F. Mauri, C. Pickard J. Am. Chem. Soc., 2003, 125, 2, 541-548
31. T. Charpentier, S. Ispas, M. Profeta, F. Mauri, C. Pickard J. Phys. Chem. B, 2004, 108, 13, 4147-4161
32. C. Gervais, M. Profeta, F. Babonneau, C. Pickard, F. Mauri J. Phys. Chem. B, 2004, 108, 35, 13249-13253
33. M. Benoit, M. Profeta, F. Mauri, C. Pickard, M. Tuckerman J. Phys. Chem. B, 2005, 109, 13, 6052-6060
34. S. Ashbrook, L. Le Pollès, C. Pickard, A. Berry, S. Wimperis, I. Farnan Phys. Chem. Chem. Phys., 2007, 9, 13, 1587-1598
35. C. Gervais, C. Coelho, T. Azais, J. Maquet, G. Laurent, F. Pourpoint, C. Bonhomme, P. Florian, B. Alonso, G. Guerrero, P. Mutin, F. Mauri J. Magn. Reson., 2007, 187, 1, 131-140
36. F. Pourpoint, C. Gervais, L. Bonhomme-Coury, F. Mauri, B. Alonso, C. Bonhomme C. R. Chim., 2008, 11, 4-5, 398-406
37. F. Vasconcelos, S. Cristol, J.-F. Paul, G. Tricot, J.-P. Amoureux, L. Montagne, F. Mauri, L. Delevoye Inorg. Chem., 2008, 47, 16, 7327-7337
38. M. Zeyer, L. Montagne, V. Kostoj, G. Palavit, D. Prochnow, C. Jaeger J. Non-Cryst. Solids, 2002, 311, 3, 223.
39. A. Flambard, L. Montagne, L. Delevoye Chem. Commun., 2006 32, 3426-3428
40. D. Iuga, H. Schafer, R. Verhagen, A. Kentgens J. Magn. Reson., 2000, 147, 192.
41. J.-P. Amoureux, C. Fernandez, S. Steuernagel Journal of Magnetic Resonance, 1996, A123, 116.
42. J.-P. Amoureux, C. Huguenard, F. Engelke, F. Taulelle Chem. Phys. Lett., 2002, 356, 5-6, 497-504
43. D. Massiot, F. Fayon, B. Alonso, J. Trébosc, J.-P. Amoureux J. Magn. Reson., 2003, 164, 1, 160-164
44. P. Hohenberg, W. Kohn Phys. Rev., 1964, 136, 3b, B864.
45. W. Kohn, L. Sham Phys. Rev., 1965, 140, 4a, A1133.
46. B. Pfrommer, D. Raczkowski, A. Canning, S. G. Louie, F. Mauri, M. Cote, Y. Yoon, C. J. Pickard, and P. Heynes, PARATEC.
47. See www. nersc.gov/projects/paratec
48. J. P. Perdew, K. Burke, M. Ernzerhof Phys. Rev. Lett., 1996, 77, 3865.
49. N. Trouillier, J. L. Martins Phys. Rev. B: Condens. Matter, 1991, 43, 1993.
50. P. E. Blöchl Phys. Rev. B: Condens. Matter, 1994, 50, 24, 17953-17979
51. M. Profeta, F. Mauri, C. J. Pickard J. Am. Chem. Soc., 2003, 125, 2, 541-548
52. P. Pyykkö Mol. Phys., 2001, 99, 19, 1617.
53. R. K. Harris, P. Hodgkinson, C. J. Pickard, J. R. Yates, V. Zorin Magn. Reson. Chem., 2007, 45, S1, S174-S186
54. G. Kresse, J. Hafner Phys. Rev. B: Condens. Matter, 1993, 48, 13115.
55. G. Kresse, J. Furthmüller Phys. Rev. B: Condens. Matter, 1996, 54, 11169.
56. see http://cms.mpi.univie.ac.at/vasp/
57. J. P. Perdew, K. Burke, Y. Wang Phys. Rev. B: Condens. Matter, 1996, 54, 23, 16533.
58. G. Kresse, D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys., 1999, 59, 1758.
59. R. N. P. Choudhary, R. J. Nelmes, K. D. Rouse Chem. Phys. Lett., 1981, 78, 1, 102-105
60. K. A. Selevich, L. S. Ivashkevich, A. F. Selevich, A. S. Lyakhov Russ. J. Inorg. Chem., 2002, 47, 10, 1533-1536
61. M. Catti, G. Ferraris Acta Crystallogr. B, 1976, 32, 2, 359-363
62. H. Bartl, M. Catti, G. Ferraris Acta Crystallogr. B, 1976, 32, 4, 987-994
63. D. Massiot, F. Fayon, M. Capron, I. King, S. Le Calvé, B. Alonso, J.-O. Durand, B. Bujoli, Z. Gan, G. Hoatson Magn. Reson. Chem., 2002, 40, 1, 70-76
64. T. Charpentier, C. Fermon, J. Virlet J. Chem. Phys., 1998, 109, 8, 3116-3130
65. T. M. Clark, P. J. Grandinetti, P. Florian, J. F. Stebbins Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 70, 064202.
66. S. Schramm, E. Oldfield J. Am. Chem. Soc., 1984, 106, 9, 2502-2506
67. T. M. Clark, P. J. Grandinetti, P. Florian, J. F. Stebbins J. Phys. Chem. B, 2001, 105, 49, 12257-12265
68. T. Charpentier, P. Kroll, F. Mauri J. Phys. Chem. C, 2009, 113, 18, 7917.