Direct comparison between two γalumina structural models by DFT calculations

Journal of Solid State Chemistry

Volumn 184, Issue 5, 2011, Pages 1105-1111

  Ferreira, Ary R ^a   Martins, Mateus J F ^a   Konstantinova, Elena ^b   Capaz, Rodrigo B ^c   Souza, Wladmir F ^d   Chiaro, Sandra Shirley X ^d   Leitão, Alexandre A ^a  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b IFSudeste MG   (Brazil)

^c FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^d PETROBRAS   (Brazil)

Author keywords

alumina; Ab initio; DFT; Electronic structure; Structural model

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BULK ELECTRONIC PROPERTIES; DFT; DFT CALCULATION; EXPERIMENTAL DATA; INFRARED SPECTRUM; LATTICE VIBRATIONAL; STRUCTURAL MODELS;

CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ION EXCHANGE; MODEL STRUCTURES; QUANTUM CHEMISTRY; SPECTROSCOPY;

COMPUTER SIMULATION;

EID: 79955601721     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2011.03.016     Document Type: Article

References (56)

1. J.A. Wang, X. Bokhimi, A. Morales, O. Novaro, T. López, and R. Gómez J. Phys. Chem. B 103 1999 299
2. Y. Cesteros, P. Salagre, F. Medina, and J.E. Sueiras Chem. Mater. 11 1999 123
3. S.H. Cai, S.N. Rashkeev, S.T. Pantelides, and K. Sohlberg Phys. Rev. B 67 2003 224104
4. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat J. Catal. 226 2004 54
5. C. Wolverton, and K.C. Hass Phys. Rev. B 63 2000 024102
6. K. Sohlberg, S.J. Pennycook, and S.T. Pantelides Chem. Eng. Comm. 181 2000 107
7. X. Krokidis, P. Raybaud, A. Gobichon, B. Rebours, P. Euzen, and H. Toulhoat J. Phys. Chem. B 105 2001 5121
8. P. Raybaud, M. Digne, R. Iftimie, W. Wellens, P. Euzen, and H. Toulhoat J. Catal. 201 2001 236
9. H.C. Stumpf, A.S. Russel, J.W. Newsome, and C.M. Tucker Ind. Eng. Chem. 42 1950 1398
10. R. Zhou, and R.L. Snyder Acta Cryst. B 47 1991 617
11. L. Smrok, V. Langer, and J. Krestan Acta Cryst. C62 2006 i83
12. G. Paglia, C.E. Buckley, A.L. Rohl, B.A. Hunter, R.D. Hart, J.V. Hanna, and L.T. Byrne Phys. Rev. B 68 2003 144110
13. K.E. Sickafus, and J.M. Wills J. Am. Ceram. Soc. 82 1999 3279
14. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
15. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
16. S.S.X. Chiaro, J.L. Zotin, and A.C. Faro Jr. Prep. Catal. VII 118 1998 633
17. G. Gutiérrez, A. Taga, and B. Johansson Phys. Rev. B 65 2001 012101
18. H.P. Pinto, R.M. Nieminen, and S.D. Elliott Phys. Rev. B 70 2004 125402
19. G. Paglia, A.L. Rohl, C.E. Buckley, and J.D. Gale Phys. Rev. B 71 2005 224115
20. M. Sun, A.E. Nelson, and J. Adjaye J. Phys. Chem. B 110 2006 2310
21. M. Digne, P. Raybaud, P. Sautet, B. Rebours, and H. Toulhoat J. Phys. Chem. B 110 2006 20719
22. G. Paglia, C.E. Buckley, and A.L. Rohl J. Phys. Chem. B 110 2006 20721
23. A.E. Nelson, M. Sun, and J. Adjaye J. Phys. Chem. B 110 2006 20724
24. G. Paglia, E.S. Bozin, and S.J.L. Billinge Chem. Mater. 18 2006 3242
25. W.Y. Ching, L. Ouyang, P. Rulis, and H. Yao Phys. Rev. B 78 2008 014106
26. V.M. Bermudez J. Phys. Chem. C 111 2007 3719
27. V.M. Bermudez J. Phys. Chem. C 113 2009 1917
28. Y. Chen, C. Ouyang, S. Shi, Z. Sun, and L. Song Phys. Lett. A 373 2009 277
29. C.Y. Ouyang, Z. Sljivananin, and A. Baldereschi Phys. Rev. B 79 2009 235410
30. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat J. Catal. 211 2002 1
31. C. Chizallet, M. Digne, C. Arrouvel, P. Raybaud, F. Delbecq, G. Costentin, M. Che, M. Sautet, and H. Toulhoat Top. Catal. 52 2009 1005
32. G. Feng, C. Huo, C. Deng, L. Huang, Y. Li, J. Wang, and H. Jiao J. Mol. Catal. A: Chem. 304 2009 58
33. E. Menéndez-Proupin, and G. Gutiérrez Phys. Rev. B 72 2005 035116
34. Y. Pan, C. Liu, and Q. Ge Langmuir 24 2008 12410
35. A.H. Reshak, S. Auluck, and I.V. Kityk Phys. Rev. B 75 2007 245120
36. A.H. Reshak, S. Auluck, and I.V. Kityk J. Solid State Chem. 181 2008 789
37. N. Ishizawa, T. Miyata, J. Minato, F. Marumo, and S. Iwai Acta Cryst. B 36 1980 228
38. A. Kirfel, and K. Eichhorn Acta Cryst. A 46 1990 271
39. P. Ballirano, and R. Caminiti J. Appl. Cryst. 34 2001 757
40. P. Giannozzi, et al. 〈 http://www.quantum-espresso.org 〉.
41. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
42. D. Vanderbilt Phys. Rev. B 41 1990 7892
43. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
44. S. Baroni, P. Giannozzi, and A. Testa Phys. Rev. Lett. 58 1987 1861
45. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Rev. Mod. Phys. 73 2001 515
46. X. Gonze Phys. Rev. A 52 1995 1096
47. D.A. McQuarrie Statistical Mechanics 1973 Harper Collins Publisher Inc. New York
48. J.M. Saniger Mater. Lett. 22 1995 109
49. C. Loyola, E. Menéndez-Proupin, and G. Gutiérrez J. Mater. Sci. 45 2010 5094
50. A. Navrotsky, B.A. Whechsler, K. Geisinger, and F. Seifert J. Am. Ceram. Soc. 69 1986 418
51. J.M. McHale, A. Auroux, A.J. Perrotta, and A. Navrotsky Science 277 1997 788
52. T. Yokokawa, and O.J. Kleppa J. Phys. Chem. 68 1964 3246
53. R.H. French J. Am. Ceram. Soc. 73 1990 477
54. G. Henkelman, A. Arnaldsson, and H. Jònsson Comput. Mater. Sci. 36 2006 354
55. W. Tang, E. Sanville, and G. Henkelman J. Phys.: Condens. Matter 21 2009 084204
56. D. Liu, Y. Jin, and J. Deng Comput. Mater. Sci. 45 2009 310