Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 9, 2011, Pages

  Lizárraga, Raquel ^a   Holmström, Erik ^a   Parker, Stephen C ^b   Arrouvel, Corinne ^c  

^a UNIVERSIDAD AUSTRAL DE CHILE   (Chile)

^b University of Bath Claverton Down   (United Kingdom)

^c FEDERAL UNIVERSITY OF SERGIPE   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79960985657     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.094201     Document Type: Article

References (78)

1. X. Nie, E. I. Meletis, J. C. Jiang, A. Leyland, A. L. Yerokhin, and A. Matthews, Surf. Coat. Technol. SCTEEJ 0257-8972 10.1016/S0257-8972(01)01453-0 149, 245 (2002). (Pubitemid 34088809)
2. H. Tops, B. S. Clausen, and F. E. Massoth, Hydrotreating Catalysis-Science and Technology (Springer-Verlag, Berlin/Heidelberg, 1996), Vol. 11.
3. R. Prins, Handbook of Heterogeneous Catalysis (Wiley-VHC Verlagsgesellschaft, Weinheim, 1997), Vol. 4.
4. R. Collongues, D. Gourier, A. Kahn, J. P. Boilot, P. Colomban, and A. Wicker, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(84)90045-3 45, 981 (1984). (Pubitemid 15452299)
5. R. E. Newnham and Y. M. de Haan, Z. Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 117, 235 (1962).
6. A. S. Barker, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.132.1474 132, 1474 (1963).
7. L. A. O'Dell, S. L. P. Savin, A. V. Chadwick, and M. E. Smith, Solid State Nucl. Magn. Reson. SSNRE4 0926-2040 10.1016/j.ssnmr.2007.05.002 31, 169 (2007). (Pubitemid 47021349)
8. A. I. Kingon, J. P. Maria, and S. K. Streiffer, Nature (London) NATUAS 0028-0836 10.1038/35023243 406, 1032 (2000).
9. P. Yang, D. Zhao, D. I. Margolese, B. F. Chmelka, and G. D. Stucky, Nature (London) NATUAS 0028-0836 10.1038/24132 396, 152 (1998). (Pubitemid 28523613)
10. M. J. de Castro, R. Serna, J. A. Chaos, C. N. Afonso, and E. R. Hodgson, Nucl. Instrum. Methods B NIMBEU 0168-583X 10.1016/S0168-583X(99)01178-7 166-167, 793 (2000).
11. J. L. Deschanvres, W. Meffre, J. C. Joubert, J. P. Senateur, F. Robaut, J. E. Broquin, and R. Rimet, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(98)00433-2 275-277, 742 (1998).
12. V. B. Lazarev, G. P. Panasyuk, I. L. Voroshilov, Boudova, M. N. Danchevskaya, S. N. Torbin, and Y. D. Ivakin, Ind. Eng. Res. IECRED 0888-5885 10.1021/ie950404d 35, 3721 (1996).
13. Y. Oka, T. Takahashi, K. Okada, and S. I. Iwai, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(79)90172-8 30, 349 (1979).
14. P. Lamparter and R. Kniep, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(96)01044-7 234-236, 405 (1997).
15. S. K. Lee, S. B. Lee, S. Y. Park, Y. S. Yi, and C. W. Ahn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.095501 103, 095501 (2009).
16. I. Farnan, R. Dupree, Y. Jeong, G. E. Thompson, G. C. Wood, A. J. Forty, J. P. Senateur, F. Robaut, J. E. Broquin, and R. Rimet, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(89)90136-3 173, 209 (1999).
17. G. Kunath-Fandrei, T. J. Bastow, J. S. Hall, C. Jäger, and M. E. Smith, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100041a033 99, 15138 (1995).
18. Y. Kameshima, A. Yasumori, and K. Okada, J. Surf. Sci. Soc. Jpn. HYKAET 0388-5321 10.1380/jsssj.21.481 21, 481 (2000).
19. P. C. Snijders, L. P. H. Jeurgens, and W. G. Sloof, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.05.051 589, 98 (2005). (Pubitemid 41085177)
20. C. S. Bhatia, G. Guthmiller, and A. M. Spool, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.576273 7, 1298 (1989).
21. K. Koski, J. Hölsä, and P. Juliett, Thin Solid Films THSFAP 0040-6090 10.1016/S0040-6090(98)01232-2 339, 240 (1999).
22. H. Momida, T. Hamada, Y. Takagi, T. Yamamoto, T. Uda, and T. Ohno, Phys. Rev. B THSFAP 1098-0121 10.1103/PhysRevB.73.054108 73, 054108 (2006). (Pubitemid 43292573)
23. P. H. Poole, T. Grande, F. Sciortino, H. E. Stanley, and C. Austen Angel, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(95)00044-9 4, 373 (1995).
24. S. Aasland and P. F. McMillan, Nature (London) NATUAS 0028-0836 10.1038/369633a0 369, 633 (1994). (Pubitemid 24201039)
25. G. Gutiérrez and B. Johansson, Phys. Rev. B NATUAS 1098-0121 10.1103/PhysRevB.65.104202 65, 104202 (2002).
26. V. van Hoang and S. K. Oh, Physica B PHYBE3 0921-4526 10.1016/j.physb.2004.06.057 352, 73 (2004).
27. P. Hohenberg and W. Kohn, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
28. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
29. C. Arrouvel, D. Costa, B. Diawara, and P. Marcus, J. Phys. Chem. C PHRVAO 1932-7447 10.1021/jp0741408 111, 18164 (2007).
30. C. Arrouvel, M. Breysse, H. Toulhoat, and P. Raybaud, J. Catal. JCTLA5 0021-9517 10.1016/j.jcat.2004.05.019 226, 260 (2004).
31. A. Amézaga, E. Holmström, R. Lizárraga, E. Menendez-Proupin, P. Bartolo-Perez, and P. Giannozzi, Phys. Rev. B JCTLA5 1098-0121 10.1103/PhysRevB.81.014210 81, 014210 (2010).
32. R. Lizárraga, E. Holmström, A. Amézaga, N. Bock, T. Peery, E. Menendez-Proupin, and P. Giannozzi, J. Mater. Sci. JMTSAS 0022-2461 10.1007/s10853-010-4419-2 18, 5071 (2010).
33. S. E. Ashbrook, M. Cutajar, C. J. Pickard, R. I. Walton, and S. Wimperis, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b805681a 10, 5754 (2008).
34. E. Holmström, N. Bock, T. B. Peery, R. Lizárraga, G. De Lorenzi-Venneri, E. D. Chisolm, and D. C. Wallace, Phys. Rev. E PPCPFQ 1539-3755 10.1103/PhysRevE.80.051111 80, 51111 (2009).
35. E. Holmström, N. Bock, T. Peery, E. Chisolm, R. Lizárraga, G. De Lorenzi-Venneri, and D. Wallace, Phys. Rev. B PPCPFQ 1098-0121 10.1103/PhysRevB.82.024203 82, 024203 (2010).
36. N. Bock, E. Holmström, T. B. Peery, R. Lizárraga, E. D. Chisolm, G. De Lorenzi-Venneri, and D. C. Wallace, Phys. Rev. B PPCPFQ 1098-0121 10.1103/PhysRevB.82.144101 82, 144101 (2010).
37. G. Kresse and J. Hafner, Phys. Rev. B PPCPFQ 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
38. J. Hafner [http://cms.mpi.univie.ac.at/vasp/].
39. R. W. G. Wyckoff, Crystal Structures (Wiley, New York, 1964).
40. L. Smrcok, V. Langer, M. Halvarsson, and S. Ruppi, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.216.7.409.20361 216, 409 (2001). (Pubitemid 32702765)
41. E. Husson and Y. Repelin, Eur. J. Solid State Inorg. Chem. 33, 1223 (1996).
42. X. Krokidis, P. Raybaud, A.-E. Gobichon, B. Rebours, P. Euzen, and H. Toulhoat, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0038310 105, 5121 (2001).
43. W. Olovsson, E. Holmström, J. Wills, P. James, I. A. Abrikosov, and A. M. N. Niklasson, Phys. Rev. B JPCBFK 1098-0121 10.1103/PhysRevB.72.155419 72, 155419 (2005). (Pubitemid 43022255)
44. W. Olovsson, E. Holmstrom, A. Sandell, and I. A. Abrikosov, Phys. Rev. B JPCBFK 1098-0121 10.1103/PhysRevB.68.045411 68, 045411 (2003).
45. E. Holmström, W. Olovsson, I. Abrikosov, A. Niklasson, B. Johansson, M. Gorgoi, O. Karis, S. Svensson, F. Schäfers, W. Braun, G. Öhrwall, G. Andersson, M. Marcellini, and W. Eberhardt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.266106 97, 266106 (2006). (Pubitemid 46135023)
46. B. Johansson and N. Maartensson, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.21.4427 21, 4427 (1980).
47. W. Olovsson, C. Göransson, L. V. Pourovskii, B. Johansson, and I. A. Abrikosov, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.72.064203 72, 064203 (2005). (Pubitemid 43291995)
48. J. F. Janak, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.18.7165 18, 7165 (1978).
49. We choose the value of 0.1 eV as the standard deviation of the Gaussians to obtain the XPS spectra in order to simulate the resolution of an XPS apparatus.
50. F. Mauri, B. G. Pfrommer, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.5300 77, 5300 (1996).
51. C. J. Pickard and F. Mauri, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.63.245101 63, 245101 (2001).
52. J. R. Yates, T. N. Pham, C. J. Pickard, F. Mauri, A. M. Amado, A. M. Gil, and S. P. Brown, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja051019a 127, 10216 (2005). (Pubitemid 41045487)
53. M. Profeta, F. Mauri, and C. J. Pickard, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja027124r 125, 541 (2003). (Pubitemid 36077877)
54. P. Pyykkö, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970802018367 106, 1965 (2008).
55. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
56. P. E. Blöchl, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
57. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
58. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. Hasnip, S. J. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002). (Pubitemid 34288361)
59. S. Geller, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740871002966 B 27, 821 (1971).
60. L. Smrcok, V. Langer, and J. Krestan, Acta Crystallogr., Sect. C ACSCEE 0108-2701 10.1107/S0108270106026850 62, I83 (2006). (Pubitemid 44414130)
61. C. Pecharroman, I. Sobrados, and J. E. Iglesias, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp983316q 103, 6160 (1999).
62. G. Gutiérrez, A. Taga, and B. Johansson, Phys. Rev. B JPCBFK 1098-0121 10.1103/PhysRevB.65.012101 65, 012101 (2001).
63. G. Paglia, A. L. Rohl, C. E. Buckley, and J. D. Gale, Phys. Rev. B JPCBFK 1098-0121 10.1103/PhysRevB.71.224115 71, 224115 (2005). (Pubitemid 41717917)
64. I. Levin and D. Brandon, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1998.tb02581.x 81, 1995 (1998).
65. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat, J. Catal. JCTLA5 0021-9517 10.1016/j.jcat.2004.04.020 226, 54 (2004).
66. M. Digne, P. Raybaud, P. Sautet, B. Rebours, and H. Toulhoat, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp061466s 110, 20719 (2006). (Pubitemid 44797506)
67. C. Arrouvel, M. Digne, M. Breysse, H. Toulhoat, and P. Raybaud, J. Catal. JCTLA5 0021-9517 10.1016/j.jcat.2003.10.016 222, 152 (2004).
68. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat, J. Catal. 10.1016/S0021-9517(02)93741-3 211, 1 (2002).
69. M. H. Lee, C. F. Cheng, V. Heine, and J. Klinowski, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01492-3 265, 673 (1997).
70. R. S. Zhou and R. L. Snyder, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768191002719 47, 617 (1991).
71. B. Ollivier, R. Retoux, P. Lacorre, D. Massiot, and G. Ferey, J. Mater. Chem. JMACEP 0959-9428 10.1039/a700054e 7, 1049 (1997).
72. T. Yokokawa and O. J. Kleppa, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100793a028 68, 3246 (1964).
73. C. Ruberto, Y. Yourdshahyan, and B. I. Lundqvist, Phys. Rev. B JPCHAX 1098-0121 10.1103/PhysRevB.67.195412 67, 195412 (2003).
74. C. Wolverton and K. C. Hass, Phys. Rev. B JPCHAX 1098-0121 10.1103/PhysRevB.63.024102 63, 024102 (2000).
75. The XRD experiments performed by Oka et al. (Ref. 13) obtained two values of the coordination number for Al corresponding to two samples prepared in sulfuric acid using ac and dc polarizing voltages, respectively.
76. G. Paglia, C. E. Buckley, A. L. Rohl, B. A. Hunter, R. D. Hart, J. V. Hanna, and L. T. Byrne, Phys. Rev. B JPCHAX 1098-0121 10.1103/PhysRevB.68.144110 68, 144110 (2003).
77. D. Coster, A. L. Biumenfeld, and J. J. Fripiat, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100075a024 98, 6201 (1994).
78. J. A. Wang, X. Bokhimi, A. Morales, O. Novaro, T. López, and R. Gómez, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp983130r 103, 299 (1999).