Structural and electronic properties of bulk gibbsite and gibbsite surfaces

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 631, Issue 6-7, 2005, Pages 1267-1271

  Frenzel, Johannes ^a   Oliveira, Augusto F ^b   Duarte, Helio A ^b   Heine, Thomas ^a   Seifert, Gotthard ^a  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

Aluminum hydroxide; Cluster compounds; Density functional calculations; Electronic structure; Molecular modelling

Indexed keywords

ALUMINUM OXIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ELECTRONICS; STATISTICAL SIGNIFICANCE; STRUCTURE ANALYSIS;

EID: 18844431591     PISSN: 00442313     EISSN: None     Source Type: Journal    
DOI: 10.1002/zaac.200500051     Document Type: Article

References (31)

1. A. R Hind, S. K. Bhargava, S. C. Grocott, Colloids Surfaces a-Physicochem. Eng. Aspects 1999, 146, 359.
2. Z. R. Ismagilov, R. A. Shkrabina, N. A. Koryabkina, D. A. Arendarskii, N. V. Shikina. in Catalysis and Automotive Pollution Control Iv. Vol. 116, Elsevier Science Publ. B V, Amsterdam, 1998, pp. 507.
3. W. E. Dubbin, G. Sposito, M. Zavarin, Soil Sci. 2000, 165, 699.
4. N. U. Yamaguchi, A. C. Scheinost, D. L. Sparks. Clays Clay Miner. 2002, 50, 784.
5. A. C. Scheinost, R. G. Ford, D. L. Sparks, Geochim. Cosmochim. Acta 1999, 63, 3193.
6. B. A. Manning, S. Goldberg, Soil Sci. Soc. Am. J. 1996, 60, 121.
7. M. G. Burnett, C. Hardacre, J. M. Mallon, H. J. Mawhinney, R. M. Ormerod, Phys. Chemistry Chem. Phys. 2000, 2, 1273.
8. C. R. Collins, K. V. Ragnarsdottir, D. M. Sherman, Geochim. Cosmochim. Acta 1999, 63, 2989.
9. A. C. Q. Ladeira, V. S. T. Ciminelli, H. A. Duarte, M. C. M. Alves, A. Y. Ramos, Geochim. Cosmochim. Acta 2001, 65, 1211.
10. C. Sweegers, H. Meekes, W. J. P. van Enckevort, I. D. K. Hiralal, A. Rijkeboer, Cryst. Growth Design 2004, 4, 185.
11. H. Saalfeld, M. Wedde, Z. Kristallogr. 1974, 139, 129.
12. T. Hiemstra, H. Yong, W. H. Van Riemsdijk, Langmuir 1999, 15, 5942.
13. M. B. McBride, L. G. Wesselink, Environ. Sci. Techn. 1988, 22, 703.
14. E. Molis, O. Barres, H. Marchand, E. Sauzeat, B. Humbert, F. Thomas, Colloids Surfaces a-Physicochem. Eng. Aspects 2000, 163, 283.
15. S. Fleming, A. Rohl, M. Y. Lee, J. Gale, G. Parkinson, J. of Cryst. Growth 2000, 209, 159.
16. J. D. Gale, A. L. Rohl, V. Milman, M. C. Warren, J. Phys. Chem. B 2001, 105, 10236.
17. M. Digne, P. Sautet, P. Raybaud, H. Toulhoat, E. Artacho, J. Phys. Chem. B 2002, 106, 5155.
18. J. D. Kubicki, S. E. Apitz, Am. Mineral. 1998, 83, 1054.
19. S. Thomas, P. M. A. Sherwood, Anal. Chem. 1992, 64, 2488.
20. M. Sierka, J. Sauer, J. Phys. Chem. B 2001, 105, 1603.
21. D. Porezag, T. Frauenheim, T. Kohler, G. Seifert, R. Kaschner, Phys. Rev. B 1995, 51, 12947.
22. G. Seifert, D. Porezag, T. Frauenheim, Int. J. Quantum Chem. 1996, 58, 185.
23. D. Farcasiu, P. Lukinskas, J. Phys. Chem. A 2002, 106, 1619.
24. X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, D. C. Allan, Comput. Mater. Sci. 2002, 25, 478.
25. M. Fuchs, M. Scheffler, Comput. Phys. Commun. 1999, 119, 67.
26. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
27. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert, Phys. Rev. B 1998, 58, 7260.
28. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188.
29. J. D. Pack, H. J. Monkhorst, Phys. Rev. B 1977, 16, 1748.
30. W. G. Wyckhoff, Crystal structures, Wiley, New York, 1964.
31. M. Kefi, P. Jonnard, F. Vergand, C. Bonnelle, E. Gillet, J. Phys.-Cond. Matter 1993, 5, 8629.