Relative energy of aluminum hydroxides: The role of electron correlation

Journal of Physical Chemistry C

Volumn 116, Issue 24, 2012, Pages 13313-13321

  Casassa, Silvia ^a   Demichelis, Raffaella ^b  

^a UNIVERSITY OF TURIN   (Italy)

^b CURTIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BAYERITE; ENERGY DIFFERENCES; ENERGY SURFACE; EXPERIMENTAL EVIDENCE; EXPERIMENTAL INVESTIGATIONS; GIBBSITES; LONG-RANGE COULOMB INTERACTION; MINIMUM-ENERGY STRUCTURES; MONOHYDROXIDES; OXYGEN ATOM; RELATIVE ENERGIES; RELATIVE STABILITIES; SECOND-ORDER PERTURBATIVE APPROACH; SHORT-RANGE CORRELATIONS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN BONDS; VAN DER WAALS FORCES;

REFRACTORY MATERIALS;

EID: 84863304927     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp300419t     Document Type: Article

References (58)

1. Wefers, K.; Misra, C. Oxydes and hydroxides of aluminium, Technical Report 19, ALCOA Laboratories, Pittsburgh, PA, 1987.
2. Gitzen, W. H. Alumina as a ceramic material; American Cermamic Society: Westerville, OH, 1970.
3. Wefers, K. Nomenclature, preparation, and properties of aluminium oxide hydroxides, and trihydroxides; Vol. Alumina Chemicals: Science and Technology Handbook; Hart, L. D. Ed.; American Ceramic Society: Westerville, OH, 1990; pp 13-22.
4. Trueba, M.; Trasatti, S. P. Eur. J. Inorg. Chem. 2005, 17, 3393-3403.
5. Musselman, L. L. Production processes, properties, and applications for aluminum-containing hydroxides; Vol. Alumina Chemicals: Science and Technology Handbook; Hart, L. D. Ed.; American Ceramic Society: Westerville, OH, 1990; pp 72-92.
6. Merck. The Merck Manual Online Technical Report; Merck Sharp & Dohme Corp.: Whitehouse Station, NJ, 2004-2010.
7. Demichelis, R.; Noël, Y.; Ugliengo, P.; Zicovich-Wilson, C. M.; Dovesi, R. J. Phys. Chem. C 2011, 115, 13107-13134.
8. Gale, J. D.; Rohl, A. L.; Milman, V.; Warren, M. C. J. Phys. Chem. B 2001, 105, 10236-10242.
9. Noël, Y.; Demichelis, R.; Ugliengo, P.; Pascale, F.; Orlando, R.; Dovesi, R. Phys. Chem. Miner. 2009, 36, 47-59.
10. Winkler, B.; Hytha, M.; Pickard, C.; Milman, V.; Warren, M. C.; Segall, M. Eur. J. Mineral. 2001, 13, 343-349.
11. Frenzel, J.; Oliveira, A. F.; Duarte, H. A.; Heine, T.; Seifert, G. Z. Anorg. Allg. Chem. 2005, 631, 1267-1271.
12. Demichelis, R.; Civalleri, B.; Noël, Y.; Meyer, A.; Dovesi, R. Chem. Phys. Lett. 2008, 465, 220-225.
13. Demichelis, R.; Catti, M.; Dovesi, R. J. Phys. Chem. C 2009, 113, 6785-6791.
14. Wang, S. L.; Johnston, C. T. Am. Mineral. 2000, 85, 739-744.
15. Balan, E.; Lazzeri, M.; Morin, G.; Mauri, F. Am. Mineral. 2006, 91, 115-119.
16. Balan, E.; Blanchard, M.; Hochepied, J. F.; Lazzeri, M. Phys. Chem. Miner. 2008, 35, 279-285.
17. Demichelis, R.; Noël, Y.; Civalleri, B.; Roetti, C.; Ferrero, M.; Dovesi, R. J. Phys. Chem. B 2007, 111, 9337-9346.
18. Raybaud, P.; Digne, M.; Iftimie, R.; Wellens, W.; Euzen, P.; Toulhoat, H. J. Catal. 2001, 201, 236-246.
19. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J. Catal. 2002, 211, 1-5.
20. Digne, M.; Sautet, P.; Raybaud, P.; Toulhoat, H.; Artacho, E. J. Phys. Chem. B 2002, 106, 5155-5162.
21. Wolverton, C.; Hass, K. C. Phys. Rev. B 2001, 63, 024102.
22. Rosso, K. M.; Rustad, J. R. Am. Mineral. 2001, 86, 312-317.
23. Krokidis, X.; Raybaud, P.; Gobichon, A. E.; Rebours, B.; Euzen, P.; Toulhoat, H. J. Phys. Chem. B 2001, 105, 5121-5130.
24. Demichelis, R.; Civalleri, B.; D'Arco, P.; Dovesi, R. Int. J. Quantum Chem. 2010, 110, 2260-2273.
25. Verdes, G.; Gout, R.; Castet, S. Eur. J. Mineral. 1992, 4, 767-792.
26. Parks, G. A. Am. Mineral. 1972, 57, 1163-1189.
27. Lide, D. R. Handbook of chemistry and physics; CRC Press: Boca Raton, FL, 1991-1992.
28. Hemingway, B. S.; Sposito, G. Inorganic aluminium-bearing solid phases. In The environmental chemistry of aluminium; Sposito, G. Eds.; CRC Press: Boca Raton, 1995; pp 81-116.
29. Ogorodovaa, L. P.; Kiselevaa, I. A.; Sokolovab, E. L.; Vigasinaa, M. F.; Kabalova, Y. K. Geochem. Int. 2012, 50, 90-94.
30. Milman, B. W. V.; Hennion, B.; Payne, M. C.; Lee, M. H.; Lin, J. S. Phys. Chem. Miner. 1995, 22, 461-467.
31. Pulay, P. Chem. Phys. Lett. 1983, 100, 151-154.
32. Pulay, P.; Saebø, S. Theor. Chim. Acta 1986, 69, 357-368.
33. Saebø, S.; Pulay, P. J. Chem. Phys. 1987, 86, 914-922.
34. Pisani, C.; Busso, M.; Capecchi, G.; Casassa, S.; Dovesi, R.; Maschio, L.; Zicovich-Wilson, C. M.; Schütz, M. J. Chem. Phys. 2005, 122, 094144.
35. Cryscor User's Manual. Erba, A.; Halo, M.; www.cryscor.unito.it, 2009.
36. CRYSTAL 2009 User's Manual. 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. 2009.
37. Pisani, C.; M, S.; Casassa, S.; Usvyat, D.; Maschio, L.; Lorenz, M.; Erba, A. Phys. Chem. Chem. Phys. 2012, 14 (21), 7615-7628.
38. Maschio, L. J. Chem. Theory Comput. 2011, 7 (9), 2818-2830.
39. Slater, J. C. Phys. Rev. 1951, 81, 385-390.
40. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
42. 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.
43. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170.
44. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
45. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
46. Broyden, C. G. J. Inst. Math. Appl. 1970, 6, 76-90.
47. Fletcher, R. Comput. J. 1970, 13, 317-322.
48. Goldfarb, D. Math. Comput. 1970, 24, 23-26.
49. Shanno, D. F. Math. Comput. 1970, 24, 647-656.
50. Zicovich-Wilson, C. M.; Dovesi, R. Int. J. Quantum Chem. 1998, 67, 299-309.
51. S. Casassa, C. M. Z.-W.; Pisani, C. Theor. Chem. Acc. 2006, 116, 726.
52. Demichelis, R.; Civalleri, B.; Ferrabone, M.; Dovesi, R. Int. J. Quantum Chem. 2010, 110, 406-415.
53. Pisani, C.; Maschio, L.; Casassa, S.; Halo, M.; Schütz, M.; Usvyat, D. J. Comput. Chem. 2008, 29, 2113-2124.
54. Schütz, M.; Usvyat, D.; Lorenz, M.; Pisani, C.; Maschio, L.; Casassa, S.; Halo, M. Density fitting for correlated calculations in periodic systems. In Accurate Condensed Phase Quantum Chemistry; Manby, F. R. Ed.; CRC Press: Boca Raton, 2010; pp 29-56.
55. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
56. Dunning, T. H.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244-9253.
57. Saalfeld, H.; Jarchow, O. Neues Jahrb. Mineral. 1968, 109, 185-191.
58. Chao, G. Y.; Baker, J. Can. Mineral. 1982, 20, 77-85.