Performance of 12 DFT functionals in the study of crystal systems: Al 2SiO5 orthosilicates and Al hydroxides as a case study

International Journal of Quantum Chemistry

Volumn 110, Issue 12, 2010, Pages 2260-2273

  Demichelis, Raffaella ^a   Civalleri, Bartolomeo ^a   D'arco, Philippe ^b   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b Université Pierre et Marie Curie   (France)

Author keywords

Aluminosilicates; Density functional theory; Energetics; Hybrid functionals; Hydrogen bonded layered systems; Local basis set

Indexed keywords

BASIS SETS; ENERGETICS; HYBRID FUNCTIONALS; LAYERED SYSTEMS; LOCAL BASIS SET;

ALUMINOSILICATES; ALUMINUM; CRYSTAL ATOMIC STRUCTURE; OXIDES; POLYMORPHISM; SILICATE MINERALS; SILICON COMPOUNDS; STANDARDS; SYSTEM STABILITY;

DENSITY FUNCTIONAL THEORY;

EID: 77955145951     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22574     Document Type: Article

References (86)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.
2. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, A1133.
3. Kohn, W. Rev Mod Phys 1999, 71, 1253.
4. Perdew, J. P.; Schmidt, K. AIP Conf Proc 2001, 577, 1.
5. Scuseria, G.; Staroverov, V. N. In Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 24, p 669.
6. Becke, A. D. J Chem Phys 1993, 98, 5648.
7. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
8. Stephens, P.; Devlin, F.; Chabalowski, C.; Frisch, M. J Phys Chem 1994, 98, 11623.
9. Adamo, C.; Barone, V. J Chem Phys 1999, 110, 6158.
10. Becke, A. D. J Chem Phys 1996, 104, 1040.
11. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Principles and Applications of Density Functional Theory in Inorganic Chemistry II of Structure and Bonding; Springer, Berlin: Heidelberg, 2004; Vol.113, p 171.
12. Bilc, D. I.; Orlando, R.; Rignanese, G. M.; Íñiguez, J.; Ghosez, P. Phys Rev B 2008, 77, 165107.
13. Pascale, F.; Catti, M.; Damin, A.; Orlando, R.; Saunders, V. R.; Dovesi, R. J Phys Chem 2005, 109, 18522.
14. Demichelis, R.; Noel, Y.; Civalleri, B.; Roetti, C.; Ferrero, M.; Dovesi, R. J Phys Chem B 2007, 111, 9337.
15. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J Comput Chem 2004, 25, 888.
16. Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. J Phys Chem B 2005, 109, 6146.
17. Prencipe, M.; Pascale, F.; Zicovich-Wilson, C.; Saunders, V.; Orlando, R.; Dovesi, R. Phys Chem Miner 2004, 31, 559.
18. Heyd, J.; Peralta, J. E.; Scuseria, G.; Martin, R. L. J Chem Phys 2005, 123, 174101.
19. Paier, J.; Marsman, M.; Kresse, G. J Chem Phys 2007, 127, 024103.
20. Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Angyan, J. G. J Chem Phys 2006, 124, 154709.
21. Gerber, I. C.; Angyan, J. G.; Marsman, M.; Kresse, G. J Chem Phys 2007, 127, 054101.
22. Perdew, J.; Ruzsinsky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Phys Rev Lett 2008, 100, 136406.
23. Mattsson, A. E.; Armiento, R.; Paier, J.; Kresse, G.;Wills, J. M.; Mattsson, T. R. J Chem Phys 2008, 128, 084714.
24. Tran, F.; Laskowski, R.; Blaha, P.; Schwarz, K. Phys Rev B 2007, 75, 115131.
25. Haas, P.; Tran, F.; Blaha, P. Phys Rev B 2009, 79, 085104.
26. Kudin, K. N.; Scuseria, G. Phys Rev B 2000, 61, 16440.
27. Hafner, J. J Comput Chem 2008, 29, 2044.
28. Tran, F.; Blaha, P.; Schwarz, K.; Novak, P. Phys Rev B 2006, 74, 155108.
29. Demichelis, R.; Civalleri, B.; Ferrabone, M.; Dovesi, R. Int J Quantum Chem 2010, 110, 406
30. Comodi, P.; Zannazzi, P. F.; Poli, S.; Schmidt, M.W.Am Miner 1997, 82, 452.
31. Winter, J. K.; Ghose, S. Am Miner 1979, 64, 573.
32. Hill, R. J Phys Chem Miner 1979, 5, 179.
33. Corbato, C. E.; Tettenhorst, R. T.; Christoph, G. G. Clays Clay Miner 1985, 33, 71.
34. Saalfeld, H.; Wedde, M. Z Kristallogr 1974, 139, 129.
35. Zigan, F.; Joswing, W.; Burger, N. Z Kristallogr 1978, 148, 255.
36. Liu, H.; Tse, J. S.; Hu, J.; Liu, Z.; Wang, L.; Chen, J.; Weidner, D. J.; Meng, Y.; Häusermann, D.; Mao, H.-K. J Phys Chem B 2005, 109, 8857.
37. Demichelis, R.; Civalleri, B.; Noel, Y.; Meyer, A.; Dovesi, R. Chem Phys Lett 2008, 465, 220.
38. Demichelis, R.; Noel, Y.; Zicovich-Wilson, C. M.; Roetti, C.; Valenzano, L.; Dovesi, R. J Phys Conf Ser 2008, 117, 012013.
39. Demichelis, R.; Catti, M.; Dovesi, R. J Phys Chem C 2009, 113, 6785.
40. Gale, J. D.; Rohl, A. L.; Milman, V.;Warren, M. C. J Phys Chem B 2001, 105, 10236.
41. Digne, M.; Sautet, P.; Raybaud, P.; Toulhoat, H.; Artacho, E. J Phys Chem B 2002, 106, 5155.
42. Winkler, B.; Hytha, M.; Pickard, C.; Milman, V.; Warren, M. C.; Segall, M. Eur J Miner 2001, 13, 343.
43. Milman, B. W. V.; Hennion, B.; Payne, M. C.; Lee, M. H.; Lin, J. S. Phys Chem Miner 1995, 22, 461.
44. Wolverton, C.; Hass, K. C. Phys Rev B 2001, 63, 024102.
45. Balan, E.; Lazzeri, M.;Morin, G.; Mauri, F.Am Miner 2006, 91, 115.
46. Balan, E.; Blanchard, M.; Hochepied, J. F.; Lazzeri, M. Phys Chem Miner 2008, 35, 279.
47. Chroneos, A.; Ashley, N.; Desai, K.; Maguire, J. F.; Grimes, R. W. J Mater Sci 2007, 42, 2024.
48. Raybaud, P.; Digne, M.; Iftimie, R.; Wellens, W.; Euzen, P.; Toulhoat, H. J Catal 2001, 201, 236.
49. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J Catal 2002, 211, 1.
50. Rosso, K. M.; Rustad, J. R. Am Miner 2001, 86, 312.
51. Krokidis, X.; Raybaud, P.; Gobichon, A. E.; Rebours, B.; Euzen, P.; Toulhoat, H. J Phys Chem B 2001, 105, 5121.
52. Noel, Y.; Demichelis, R.; Ugliengo, P.; Pascale, F.; Orlando, R.; Dovesi, R. Phys Chem Miner 2008, 36, 47.
53. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich- Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL 2006 User's Manual; Università Torino, Torino, 2006.
54. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Saunders, V. R.; Orlando, R.; Dovesi, R. J Comput Chem 2004, 25, 1873.
55. Pascale, F.; Tosoni, S.; Zicovich-Wilson, C.; Ugliengo, P.; Orlando, R.; Dovesi, R. Chem Phys Lett 2004, 396, 308.
56. Slater, J. C. Phys Rev 1951, 81, 385.
57. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
58. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
59. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
60. Perdew, J.; Chevary, J.; Vosko, S.; Jackson, K.; Pederson, M.; Singh, D.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
61. Zhao, Y.; Truhlar, D. G. J Chem Phys 2008, 128, 184109.
62. Wu, Z.; Cohen, R. Phys Rev B 2006, 73, 235116.
63. Becke, A. D. Phys Rev A 1988, 38, 3098.
64. Perdew, J. P. Unified Theory of Exchange and Correlation Beyond the Local Density Approximation; In Electronic Structure of Solids; Ziesche, P.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
65. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Mol Phys 2005, 103, 2549.
66. Doll, K. Comput Phys Commun 2001, 137, 74.
67. Doll, K.; Harrison, N. M.; Saunders, V. R. Int J Quantum Chem 2001, 82, 1.
68. Civalleri, B.; D'Arco, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Chem Phys Lett 2001, 348, 131.
69. Broyden, C. G. J Inst Math Appl 1970, 6, 76.
70. Fletcher, R. Comput J 1970, 13, 317.
71. Goldfarb, D. Math Comput 1970, 24, 23.
72. Shanno, D. F. Math Comput 1970, 24, 647.
73. Belsky, A.; Hellenbrandt, M.; Karen, V. L.; Luksch, P. Acta Cryst 2002, B58, 364 (Inorganic Crystal Structure Database, Release 2007.CD-ROM, FachinformationszentrumKarlsruhe, Germany, and the U.S. Department ofCommerce on the behalf of the United States).
74. Catti, M.; Ferraris, G.; Hull, S.; Pavese, A. Phys Chem Miner 1995, 22, 200.
75. Lutz, H. D.; Moller, H.; Schmidt, M. J Mol Struct 1994, 328, 121.
76. Ugliengo, P.; Zicovich-Wilson, C. M.; Tosoni, S.; Civalleri, B. J Mater Chem 2009, 19, 2564.
77. Oganov, A. R.; Brodholt, J. P. Phys Chem Miner 2000, 27, 430.
78. Verdes, G.; Gout, R.; Castet, S. Eur J Mineral 1992, 4, 767.
79. Parks, G. A. Am Miner 1972, 57, 1163.
80. Hemingway, B. S.; Sposito, G. Inorganic Aluminium-Bearing Solid Phases; In The Environmental Chemistry of Aluminium; Sposito, G., Eds.; CRC Press: Boca Raton, 1995; p 81.
81. Werfers, K.; Bell, G. M. Oxydes and Hydroxides ofAluminium Technical Report 19; ALCOA Laboratories: Pittsburgh, PA, 1987.
82. Bergaya, F.; Theng, B. K. G.; Lagaly, G. Handbook of Clay Science; Elsevier: Amsterdam, 2006.
83. Robie, R. A.; Hemingway, B. S. Am Mineral 1984, 69, 298.
84. Olbricht, W.; Chatterjee, N. D.; Miller, K. Phys Chem Miner 1994, 21, 36.
85. Bradt, R. C. The Sillimanite Minerals: Andalusite, Kyanite and Sillimanite; In Ceramic and Galss Materials: Structure, Properties and Processing; Shackelford, J. S.; Doremus, R. H., Eds.; Springer: US, 2008; p 41.
86. Lide, D. R. Handbook of Chemistry and Physics; CRC: US, 1991-1992.