DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

Clay Minerals

Volumn 43, Issue 3, 2008, Pages 351-361

  Ortega Castro, J ^a   Hernandez Haro N ^a   Hernandez Laguna A ^a   Sainz Diaz C I ^b  

^a CSIC   (Spain)

^b LABORATORIO DE ESTUDIOS CRISTALOGRÁFICOS   (Spain)

Author keywords

Density functional theory; DFT; Interlayer cations; Low charge; Phyllosilicates

Indexed keywords

BASIS SETS; CATION SUBSTITUTIONS; CRYSTALLOGRAPHIC PROPERTIES; DFT; DFT CALCULATION; INTERATOMIC INTERACTIONS; INTERLAYER CATION; LOW DEGREE; MOLECULAR ENVIRONMENT; NA ATOMS; NORM-CONSERVING PSEUDOPOTENTIALS; OH GROUP; QUANTUM MECHANICAL METHOD; QUANTUM-MECHANICAL CALCULATION; VIBRATIONAL STRETCHING FREQUENCY;

ALUMINUM; CLAY MINERALS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICATE MINERALS; SILICON;

DENSITY FUNCTIONAL THEORY;

CATION; CRYSTALLOGRAPHY; EXPERIMENTAL STUDY; HYDROXYL RADICAL; OPTIMIZATION; PHYLLOSILICATE;

EID: 69949124689     PISSN: 00098558     EISSN: 14718030     Source Type: Journal    
DOI: 10.1180/claymin.2008.043.3.02     Document Type: Article

References (30)

1. Anglada E., Soler J.M., Junquera J. & Artacho E. (2002) Systematic generation of finite-range atomic basis sets for linear-scaling calculations. Physics Review, B66, 205101.
2. Artacho E., Sánchez-Portal D., Ordejón P., García A. & Soler J.M. (1999) Linear-scaling ab-initio calculations for large and complex systems. Physic Status Solidi, 215, 809-817.
3. Bachelet G.B. & Schluter M. (1982) Relativistic normconserving pseudopotentials. Physics Review, B25, 2103-2108.
4. Besson G. & Drits V.A. (1997) Refined relationship between chemical composition of dioctahedral finegrained micaceous minerals and their infrared spectra within the OH stretching region. Clays and Clay Minerals, 45, 170-183.
5. Besson G., Drits V.A., Dainyak L.G. & Smoliar B.B. (1987) Analysis of cation distribution in dioctahedral micaceous minerals on the basis of IR spectroscopy data. Clay Minerals, 22, 465-478.
6. Bosenick A., Dove M.T., Myers E.R., Palin E., Sainz- Díaz C.I., Guiton B., Warren M.C., Craig M.S. & Redfern S.A.T. (2001) Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine, 65, 197-224.
7. Botella V., Timón V., Hernández-Laguna A. & Sainz- Díaz C.I. (2004) Hydrogen bonding and vibrational properties of hydroxy groups in the crystal lattice of dioctahedral clay minerals by means of First Principles calculations. Physics and Chemistry of Minerals, 31, 475-486.
8. Cuadros J., Sainz-Díaz C.I., Ramírez R. & Hernández- Laguna A. (1999) Analysis of Fe segregation in the octahedral sheet of bentonitic illite-smectite by means of FT-IR, 27Al MAS NMR and reverse Monte Carlo simulations. American Journal of Science, 299, 289-308.
9. Escamilla-Roa E. (2005) Investigación mecano-cuántica de las estructuras cristalinas, propiedades espectroscópicas y reactividad de filosilicatos 2:1 dioctaédricos. PhD Thesis. Universidad de Granada, Spain.
10. Filiaps C.I., Huo D., Yan L., Wu J. & Stucki J.W. (2002) Infrared study of reduced and reduced-reoxidized ferruginous smectite. Clays and Clay Minerals, 50, 455-469.
11. Hernández-Laguna A., Escamilla-Roa E., Timón V., Dove M.T. & Sainz-Díaz C.I. (2006) DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates. Physics and Chemistry of Minerals, 33, 655-666.
12. Herrero C.P. & Sanz J. (1991) Short-range order of the Si, Al distribution in layer silicates. Journal of Physics and Chemistry of Solids, 52, 1129-1135.
13. Hobbs J.D., Cygan R.T., Nagy K.L., Schultz P.A. & Sears M.P. (1997) All-atom ab initio energy minimization of the kaolinite crystal structure. American Mineralogist, 82, 657-662.
14. Lee J.H. & Guggenheim S. (1981) Single crystal X-ray refinement of pyrophyllite-1Tc. American Mineralogist, 66, 350-357.
15. Louie S.G., Froyen S. & Cohen M.L. (1982) Nonlinear ionic pseudopotentials in spin-density-functional calculations. Physics Review, B26, 1738-1742.
16. Meunier A. (2006) Why are clay minerals small? Clay Minerals, 41, 551-566.
17. Palin E.J., Dove M.T., Redfern S.A.T., Bosenick A., Sainz-Díaz C.I. & Warren M.C. (2001) Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals, 28, 534-544.
18. Pelletier M., Michot L.J., Humbert B., Barres O., D'Espinose de la Caillerie J.-B. & Robert J.-L. (2003) Influence of layer charge on the hydroxyl stretching of trioctahedral clay minerals: A vibrational study of synthetic Na- and K-saponites. American Mineralogist, 88, 1801-1808.
19. Perdew J.P., Burke K. & Ernzerhof M. (1996) Generalized gradient approximation made simple. Physical Review Letters, 77, 3865-3868.
20. Sainz-Díaz C.I., Cuadros J. & Hernández-Laguna A. (2001a) Analysis of cation distribution in the octahedral sheet of dioctahedral 2:1 phyllosilicates by using inverse Monte Carlo methods. Physics and Chemistry of Minerals, 28, 445-454.
21. Sainz-Díaz C.I., Hernández-Laguna A. & Dove M.T. (2001b) Modelling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials. Physics and Chemistry of Minerals, 28, 130-141.
22. Sainz-Díaz C.I., Timón V., Botella V., Artacho E. & Hernández-Laguna A. (2002) Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: Effect of octahedral cation distribution in pyrophyllite, illite and smectite. American Mineralogist, 87, 958-965.
23. Sainz-Díaz C.I., Escamilla-Roa E. & Hernández-Laguna A. (2005) Quantum mechanical calculations of transvacant and cis-vacant polymorphism in dioctahedral 2:1 phyllosilicates. American Mineralogist, 90, 1827-1834.
24. Sánchez-Portal D., Ordejón P., Artacho E. & Soler J.M. (1997) Density-functional method for very large systems with LCAO basis sets. International Journal of Quantum Chemistry, 65, 453-461.
25. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P. & Sánchez-Portal D. (2002) The SIESTA method for ab initio order-N materials simulation. Journal of Physics Condensed Matter, 14, 2745-2779.
26. Stixrude L. & Peacor D.R. (2002) First-principles study of illite-smectite and implications for clay mineral systems. Nature, 420, 165-168.
27. Tsipursky S.I. & Drits V.A. (1984) The distribution of octahedral cations in the 2:1 layers of dioctahedral smectites studied by oblique-texture electron diffraction. Clay Minerals, 19, 177-193.
28. Troullier N. & Martins J.L. (1991) Efficient pseudopotentials in spin-density-functional calculations. Physics Review, B43, 1993-2006.
29. Vantelon D., Montarges-Pelletier E., Michot L.J., Briois V., Pelletier M. & Thomas F. (2003) Iron distribution in the octahedral sheet of dioctahedral smectites. An Fe K-edge X-ray absorption spectroscopy study. Physics and Chemistry of Minerals, 30, 44-53.
30. Wardle R. & Brindley G.W. (1972) The crystal structures of pyrophyllite-1Tc, and its dehydroxylate. American Mineralogist, 57, 732-750.