NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations

Solid State Nuclear Magnetic Resonance

Volumn 59-60, Issue , 2014, Pages 1-7

  Sadoc, Aymeric ^a   Biswal, Mamata ^b   Body, Monique ^b   Legein, Christophe ^b   Boucher, Florent ^a   Massiot, Dominique ^c,d   Fayon, Franck ^c,d  

^a UNIVERSITÉ DE NANTES   (France)

^b UNIVERSITÉ DU MAINE   (France)

^c Centre National de la Recherche Scientifique   (France)

^d UNIVERSITÉ D'ORLÉANS   (France)

Author keywords

Crystalline fluorides; First principle calculations; Solid state NMR

Indexed keywords

ALKALINITY; CHEMICAL SHIFT; ELECTRIC FIELDS; FLUORINE COMPOUNDS; GALLIUM COMPOUNDS; INDIUM COMPOUNDS; LIGHT POLARIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RARE EARTHS; STRUCTURES (BUILT OBJECTS);

ELECTRIC FIELD GRADIENTS; FIRST PRINCIPLE CALCULATIONS; GAUGE INCLUDING PROJECTOR AUGMENTED WAVES; GEOMETRY OPTIMIZATION; ISOTROPIC CHEMICAL SHIFTS; ISOTROPIC SHIELDING; QUADRUPOLAR COUPLING CONSTANTS; SOLID STATE NMR;

ALUMINUM COMPOUNDS;

EID: 84899071875     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2014.01.001     Document Type: Article

References (55)

1. C.J. Pickard, and F. Mauri Phys. Rev. B 63 2001 245101
2. J.R. Yates, C.J. Pickard, and F. Mauri Phys. Rev. B 76 2007 024401
3. T. Charpentier Solid State Nucl. Magn. Reson. 40 2011 1 20
4. C. Bonhomme, C. Gervais, F. Babonneau, C. Coelho, F. Pourpoint, T. Azais, S.E. Ashbrook, J.M. Griffin, J.R. Yates, F. Mauri, and C.J. Pickard Chem. Rev. 112 2012 5733 5779
5. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
6. R. Laskowski, P. Blaha, and F. Tran Phys. Rev. B 87 2013 195130
7. A. Zheng, S.-B. Liu, and F. Deng J. Phys. Chem. C 113 2009 15018 15023
8. J.M. Griffin, J.R. Yates, A.J. Berry, S. Wimperis, and S.E. Ashbrook J. Am. Chem. Soc. 132 2010 15651 15660
9. A. Sadoc, M. Body, C. Legein, M. Biswal, F. Fayon, X. Rocquefelte, and F. Boucher Phys. Chem. Chem. Phys. 13 2011 18539 18550
10. T. Schaller., D.B. Dingwell, H. Keppler, W. Kneller, L. Merwin, and A. Sebald Geochim. Cosmochim. Acta 56 1992 701 707
11. J.M. Miller Prog. Nucl. Mag. Reson. 28 1996 255 281
12. P.J. Chupas, M.F. Ciraolo, J.C. Hanson, and C.P. Grey J. Am. Chem. Soc. 123 2001 1694 1702
13. J.C.C. Chan, and H. Eckert J. Non-Cryst. Solids 284 2001 16 21
14. T.J. Kiczenski, and J.F. Stebbins J. Non-Cryst. Solids 306 2002 160 168
15. G. Scholz, and O. Korup Solid State Sci. 8 2006 678 684
16. R. König, G. Scholz, K. Scheurell, D. Heidemann, I. Buchem, W.E.S. Unger, and E. Kemnitz J. Fluor. Chem. 131 2010 91 97
17. B. Bureau, G. Silly, J.-Y. Buzaré, and J. Emery Chem. Phys. 249 1999 89 104
18. S.P. Gabuda, S.G. Kozlova, and R.L. Davidovich Chem. Phys. Lett. 263 1996 253 258
19. P.E. Blochl Phys. Rev. B 50 1994 17953 17979
20. M. Profeta, F. Mauri, and C.J. Pickard J. Am. Chem. Soc. 125 2003 541 548
21. G. Silly, C. Legein, J.-Y. Buzaré, and F. Calvayrac Solid State Nucl. Magn. Reson. 25 2004 241 251
22. L.C.M. Van Gorkom, J.M. Hook, M.B. Logan, J.V. Hanna, and R.E. Wasylishen Magn. Reson. Chem. 33 1995 791 795
23. A. Bielecki, and D.P. Burum J. Magn. Reson., Ser. A 116 1995 215 220
24. D. Massiot, F. Fayon, M. Capron, I. King, S. Le Calvé, B. Alonso, J.-O. Durand, B. Bujoli, Z. Gan, and G. Hoatson Magn. Reson. Chem. 40 2002 70 76
25. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne Z. Kristallogr. 220 2005 567 570
26. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen J. Comput. Phys. 131 1997 233 240
27. P. Pyykkö Mol. Phys. 106 2008 1965 1974
28. P. Daniel, A. Bulou, M. Rousseau, J. Nouet, J.-L. Fourquet, M. Leblanc, and R. Burriel J. Phys.: Condens. Matter 2 1990 5663 5677
29. N. Herron, D.L. Thorn, R.L. Harlow, G.A. Jones, J.B. Parise, J.A. Fernandez-Baca, and T. Vogt Chem. Mater. 7 1995 75 83
30. A. Hess, E. Kemnitz, A. Lippitz, W.E.S. Unger, and D.-H. Menz J. Catal. 148 1994 270 280
31. A. Hess, and E. Kemnitz J. Catal. 149 1994 449 457
32. E. Kemnitz, and D.-H. Menz Progr. Solid State Chem. 26 1998 97 153
33. A. Le Bail, C. Jacoboni, M. Leblanc, R. de Pape, H. Duroy, and J.-L. Fourquet J. Solid State Chem. 77 1988 96 101
34. F.M. Brewer, G. Garton, and D.M.L. Goodgame J. Inorg. Nucl. Chem. 9 1959 56 64
35. M. Roos, and G.Z. Meyer Kristallogr. - New Cryst. Struct. 216 2001 18
36. B. Bureau, H. Guérault, G. Silly, J.-Y. Buzaré, and J.-M. Grenèche J. Phys.: Condens. Matter 11 1999 L423 L431
37. B. Bureau, G. Silly, J.-Y. Buzaré, C. Legein, and D. Massiot Solid State Nucl. Magn. Reson. 14 1999 181 190
38. R. Hoppe, and D.J. Kissel J. Fluor. Chem. 24 1984 327 340
39. P. Berastegui, and S. Hull J. Solid State Chem. 150 2000 266 275
40. J.F. Hinton Bull. Magn. Reson. 13 1992 90 108
41. R.K. Harris, E.D. Becker, S.M. Cabral De Menezes, R. Goodfellow, and P. Granger Pure Appl. Chem. 73 2001 1795 1818
42. D.R. Hamann Phys. Rev. Lett. 76 1996 660 663
43. T. Demuth, Y. Jeanvoine, J. Hafner, and J.G. Ángyán J. Phys.: Condens. Matter 11 1999 3833 3874
44. M. Body, C. Legein, J.-Y. Buzaré, G. Silly, P. Blaha, C. Martineau, and F. Calvayrac J. Phys. Chem. A 111 2007 11873 11884
45. P. Daniel, A. Bulou, M. Rousseau, J. Nouet, and M. Leblanc Phys. Rev. B 42 1990 10545 10552
46. A.-L. Rollet, M. Allix, E. Veron, M. Deschamps, V. Montouillout, M.R. Suchomel, E. Suard, M. Barré, M. Ocaña, A. Sadoc, F. Boucher, C. Bessada, D. Massiot, and F. Fayon Inorg. Chem. 51 2012 2272 2282
47. M. Biswal, M. Body, C. Legein, G. Corbel, A. Sadoc, and F. Boucher J. Phys. Chem. C 116 2012 11682 11693
48. C. Martineau, C. Legein, M. Body, O. Péron, B. Boulard, and F. Fayon J. Solid State Chem. 199 2013 326 333
49. C. Martineau, F. Fayon, M.R. Suchomel, M. Allix, D. Massiot, and F. Taulelle Inorg. Chem. 50 2011 2644 2653
50. M. Biswal, M. Body, C. Legein, A. Sadoc, and F. Boucher J. Solid State Chem. 207 2013 208 217
51. A. Pedone, T. Charpentier, and M.C. Menziani J. Mater. Chem. 22 2012 12599 12608
52. M.H. Cohen, and F. Reif Solid State Phys. 5 1957 321 438
53. K. Robinson, G.V. Gibbs, and P.H. Ribbe Science 172 1971 567 570
54. S. Ghose, and T. Tsang Am. Mineral. 58 1973 748 755
55. K.J.D. MacKenzie, and M.E. Smith Multinuclear Solid-State NMR of Inorganic Materials 2002 Pergamon Amsterdam