Isomorphous cation substitution in dioctahedral phyllosilicates by means of ab initio quantum mechanical calculations on clusters

American Mineralogist

Volumn 88, Issue 11-12 PART 1, 2003, Pages 1788-1795

  Timón, Vicente ^a   Sainz Díaz, C Igancio ^a   Botella, Vicente ^a   Hernández Laguna, Alfonso ^a  

^a CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; IRON; MOLECULAR ORBITALS; POSITIVE IONS; QUANTUM THEORY; SILICA; SILICATES; SUBSTITUTION REACTIONS;

AB INITIO MOLECULAR ORBITAL CALCULATION; DENSITY FUNCTIONAL THEORY METHODS; GEOMETRICAL FEATURES; HYDROGEN BONDING INTERACTIONS; ISOMORPHIC SUBSTITUTION; MOLECULAR CLUSTER MODELS; OCTAHEDRALLY-COORDINATED CATIONS; QUANTUM-MECHANICAL CALCULATION;

ORBITAL CALCULATIONS;

CATION EXCHANGE CAPACITY; CLAY MINERAL; CRYSTAL CHEMISTRY; CRYSTAL STRUCTURE; PHYLLOSILICATE;

EID: 0346039145     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2003-11-1219     Document Type: Article

References (55)

1. Becke, A.D. (1993) Density-functional thermochemistry. 3. The role of exact exchange. Journal of Chemical Physics, 98, 5648-5652.
2. Besson, G. and Drits, V.A. (1997) Refined relationships between chemical composition of dioctahedral fine-grained micaceous minerals and their infrared spectra within the OH stretching region. Part II: The main factors affecting OH vibrations and quantitative analysis. Clays and Clay Minerals, 45, 170-183.
3. Besson, G., Drits, V.A., Daynyak, L.G., and Smoliar, B.B. (1987) Analysis of cation distribution in dioctahedral micaceous minerals on the basis of IR spectroscopy data. Clay Minerals, 22, 465-478.
4. Bish, D.L. and Johnston, C.T. (1993) Rietveld refinement and Fourier-transform infrared spectroscopic study of the dickite structure at low temperature. Clays and Clay Minerals, 41, 297-304.
5. Bishop, J.L., Pieters, C.M., and Edwards, J.O. (1994) Infrared spectroscopic analyses on the nature of water in montmorillonite. Clays and Clay Minerals, 42, 702-716.
6. Botella, V., Hernández-Laguna, A., Smeyers, Y.G., Martín-Delgado, M.J., Macedo, M.J., and Sueiro, M.I. (1993) Vibrational spectrum of pyrazinecarbaldehyde. Journal of the Chemical Society, Faraday Transactions, 89, 43-48.
7. Catti, M., Ferraris, G., Hull, S., and Pavese, A. (1994) Powder neutron diffraction study of 2M1 muscovite at room pressure and at 2 GPa. European Journal of Mineralogy, 6, 171-178.
8. 2 (brucite) to 11 GPa: a powder neutron diffraction study. Physical Chemistry of Minerals, 22, 200-206.
9. Cavani, F., Trifiro, F., and Vaccari, A. (1991) Hydrotalcite-type anionic clays: preparation, properties and application. Catalysis Today, 11, 173-301.
10. Chatterjee, A., Iwasaki, T., and Ebina, T. (2000) A novel method to correlate layer charge and the catalytic activity of 2:1 dioctahedral smectite clays in terms of binding the interlayer cation surrounded by monohydrate. Journal of Physical Chemistry, 104, 8216-8223.
11. Clark, T., Chandrasekhar, J., Spitznagel, G.W., and Schleyer, P. von R. (1983) Efficient diffuse function-augmented basis-sets for anion calculations. 3. The 3-21+G basis set for first-row elements, Li-F. Journal of Computational Chemistry, 4, 294-301.
12. Cuadros, J. and Altaner, S.P. (1998) Compositional and structural features of the octahedral sheet in mixed-layer illite/smectite from bentonites. European Journal of Mineralogy, 10, 111-124.
13. 27Al MAS NMR, and Monte Carlo simulations. American Journal of Science, 299, 289-308.
14. Decarreau, A., Bonnin, D., Badaut-Trouth, D., Couty, R., and Kaiser, P. (1987) Synthesis and crystallogenesis of ferric smectites by evolution of Si-Fe coprecipitates in oxidizing conditions. Clay Minerals, 22, 207-223.
15. Decarreau, A., Grauby, O., and Petit, S. (1992) The actual distribution of octahedral cations in 2:1 clay minerals: results from clay synthesis. Applied Clay Science, 7, 147-167.
16. Delley, B. (2000) From molecules to solids with the DMol3 approach. Journal of Chemical Physics, 113, 7756-7766.
17. Drits, V.A., Dainyak, L.G., Muller, F., Besson, G., and Manceau, A. (1997) Isomorphous cation distribution in celadonites, glauconites and Fe-illites determined by infrared, Mössbauer and EXAFS spectroscopies. Clay Minerals, 32, 153-179.
18. Farmer, V.C. (1974) The layer silicates. In V.C. Farmer, Ed., The infrared spectra of minerals, p. 331-363. Mineralogical Society, London.
19. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Chesseman, J.R., Zarzewki, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Peterson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T.A., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B.G., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S., and Pople, J.A. (1998) Gaussian 98, Rev A.7, Gaussian, Inc., Pittsburgh, Pennsylvania.
20. Giese, R.F. (1979) Hydroxyl orientations in 2:1 phyllosilicates, Clays and Clay Minerals, 27, 213-223.
21. Goodman, B.A., Russell, J.D., Fraser, A.R., and Woodhams, F.W.D. (1976) A Mössbauer and IR spectroscopic study of the structure of nontronite. Clays and Clay Minerals, 24, 53-59.
22. Gordon, M.S. and Truhlar, D.G. (1986) Scaling all correlation energy in perturbation theory calculations. Journal of the American Chemical Society, 108, 5412-5419.
23. Grauby, O., Petit, S., and Decarreau, A. (1991) Distribution of Al-Fe-Mg in octahedral sheets of synthetic smectites: Study of three binary solid-solutions. Proceedings of the 7th EUROCLAY Conference, 441-446.
24. Güven, N. (1988) Smectites. In S.W. Bailey, Ed., Hydrous phyllosilicates (exclusive of micas), 19, 497-561. Reviews in Mineralogy, Mineralogical Society of America, Washington, D.C.
25. Hehre, W.J., Radom, L., Schleyer, P.R., and Pople, J.A. (1986) Ab initio molecular orbital theory, 548 p. Wiley Interscience, New York.
26. Hernández-Laguna, A., Abboud, J.-L.M., Notario, R., Hornan, H., and Smeyers, Y.G. (1993) The intrinsic basicity of 4(5)-2′-aminoethylimidazole (histamine). Journal of the American Chemical Society, 115, 1450-1454.
27. Hernández-Laguna, A., Abboud, J.-L.M., Hornan, H., López-Mardomingo, C., Notario, R., Cruz-Rodríguez, Z., Haro, M.D., and Botella, V. (1995) Nα, Nα-Dimethylhistamine: A biological superbase in the gas-phase. Journal of Physical Chemistry, 99, 9087-9094.
28. Hernández-Laguna, A., Cruz-Rodríguez, Z., and Noratio, R. (1998) Theoretical proton affinities of histamine, amthamine, and some substituted derivatives. Journal of Molecular Structure (THEOCHEM), 433, 247-262.
29. Herrero, C.P. and Sanz, J. (1991) Short-range order of the Si, Al distribution in layer silicates. Journal of Physical Chemistry of Solids, 52, 1129-1135.
30. Kohn, W. and Sham, L.J. (1965) Self-consistent equations including exchange and correlation effects. Physical Review A, 140, 1133-1138.
31. Kubicki, J.D. and Apitz, S.E. (1998) Molecular cluster models of aluminium oxide and aluminium hydroxide surfaces. American Mineralogist, 83, 1054-1066.
32. Lasaga, A.C. (1995) Fundamental approaches in describing mineral dissolution and precipitation rates. In A.F. White and S.L. Brantley, Eds., Chemical Weathering rates of silicate minerals. Reviews in Mineralogy, 31, 23-86. Mineralogical Society of America. Washington, D.C.
33. Lee, J.H. and Guggenheim, S. (1981) Single crystal X-ray refinement of pyrophyllite-ITc. American Mineralogist, 66, 350-357.
34. Madejova, J., Komadel, P., and Cicel, B. (1994) Infrared study of octahedral site populations in smectites. Clay Minerals, 29, 319-326.
35. Martínez-Alonzo, S., Rustad, J.R., and Goetz, A.F.H. (2002) Ab initio quantum mechanical modelling of infrared vibrational frequencies of the OH group in dioctahedral phyllosilicates. Part I: Method, results and comparison to experimental data. American Mineralogist, 87, 1215-1223.
36. Muller F., Besson, G., Manceau, A., and Drits, V.A. (1997) Distribution of isomorphous cations within octahedral sheets in montmorillonite from Camp-Bertaux. Physics and Chemistry of Minerals, 24, 159-166.
37. Perdew, J.P., Burke, K., and Ernzerhof, M. (1996) Generalized gradient approximation made simple. Physics Review Letters, 77, 3865.
38. Pople, J.A., Schlegel, H.B., Krishnan, R., DeFrees, D.J., Binkley, J.S., Frisch, M.J., Whiteside, R.A., Hout, R.J., and Hehre, W.J. (1981) Molecular orbital studies of vibrational frequencies. International Journal of Quantum Chemistry, Quantum Chemistry Symposium 15, 269-280.
39. Pulay, P., Fogarasi, G., Pongor, G., Bogas, J.E., and Vargha, A. (1983) Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene. Journal of American Chemical Society, 105, 7037-7047.
40. 2O: A single model for trioctahedral and dioctahedral micas. American Journal of Science, 288 A, 196-212.
41. Saalfeld, H. and Wedde, M. (1974) Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie, 139, 129.
42. Sainz-Díaz, C.I., Timón, V., Botella, V., and Hernández-Laguna, A. (2000) Isomorphous substitution effect on the vibration frequencies of hydroxyl groups in molecular cluster models of the clay octahedral sheet. American Mineralogist, 85, 1038-1045.
43. Sainz-Díaz, C.I., Cuadros, J., and Hernández-Laguna, A. (2001a) Analysis of cation distribution in the dioctahedral 2:1 phyllosilicaes by using inverse Monte Carlo methods. Physics and Chemistry of Minerals, 28, 445-454.
44. Sainz-Díaz, C.I., Hernández-Laguna, A., and Dove, M.T. (2001b) Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites. Physics and Chemistry of Minerals, 28, 322-331.
45. Sainz-Díaz, C.I., Palin, E.J., Dove, M.T., and Hernández-Laguna, A. (2003a) Monte Carlo simulations of ordering of Al, Fe and Mg cations in the octahedral sheet of smectites and illites. American Mineralogist, 88, 1033-1045,
46. Sainz-Díaz, C.I., Palin, E.J., Hernández-Laguna, A., and Dove, M.T. (2003b) Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. Physics and Chemistry of Minerals, 30, 382-392.
47. Sainz-Díaz, C.I., Timón, V., Botella, V., Artacho, E., and Hernández-Laguna, A. (2002) Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: Effect of octahedralcation distribution in pyrophyllite, illite, and smectite. American Mineralogist, 87, 958-865.
48. Sauer, J., Ugliengo, P., Garrone, E., and Saunders, V.R. (1994) Theoretical study of van der Waals complexes at surface sites in comparison with the experiment. Chemical Reviews, 94, 2095-2160.
49. Scheinost, A.C., Schulze, D.G., and Schwertmann, V. (1999) Diffuse reflectance spectra of Al substituted goethite: a ligand field approach. Clays and Clay Minerals, 47, 156-164.
50. Schindler, P.W. and Stumm, W. (1987) The Surface Chemistry of Oxides, Hydroxides, and Oxide Minerals. In W. Strumm, Ed., Chemical Processes at the Particle-Water Interface, 83-110p. Wiley, New York.
51. Schlegel, H.B. (1982) Optimization of equilibrium geometries and transition structures. Journal of Computational Chemistry, 3, 214-218.
52. 27Al MAS NMR investigation of Miocene Gulf Coast shales with application to understanding illite-smectite crystal-chemistry. Clays and Clay Minerals, 41, 668-679.
53. Vantelon, D., Pelletier, M., Michot, L.J., Barres, O., and Thomas, F. (2001) Fe, Mg and Al distribution in the octahedral sheet of montmorillonites. An infrared study in the OH-bending region. Clay Minerals, 36, 369-379.
54. Vedder, W. (1964) Correlations between infrared spectrum and chemical composition of mica. American Mineralogist, 49, 736-768.
55. Wederpohl, K.H. (1978) Handbook of Geochemistry. Springer-Verlag, New York.