Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study

American Mineralogist

Volumn 86, Issue 9, 2001, Pages 1057-1065

  Benco, L ^a   Tunega, D ^a   Hafner, J ^a   Lischka, H ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; KAOLINITE; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION;

AB INITIO MOLECULAR DYNAMICS; ATOMIC POSITIONS; DENSITY FUNCTIONALS; HIGH FREQUENCY COMPONENTS; MOLECULAR DYNAMICS SIMULATIONS; OH STRETCHING FREQUENCIES; SPACE-GROUP SYMMETRY; STRETCHING BANDS;

HYDROGEN BONDS;

CRYSTAL STRUCTURE; DICKITE; HYDROXIDE; KAOLINITE; LATTICE DYNAMICS;

EID: 0034779897     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2001-8-912     Document Type: Article

References (29)

1. Hydrogen atom position in dickite
2. Ab-initio density functional theory applied to the structure and proton dynamics of clays
3. Rietveld refinement of the kaolinite structure at 1.5 K
4. Rietveld refinement and Fourier-transform infrared spectroscopic study of the dickite structure at low temperature
5. Projector augmented-wave method
6. Polymorphism in silica studied in the local density and generalized-gradient approximations
7. The crystal structure of dickite
8. All-atom ab initio energy minimization of the kaolinite crystal structure
9. Polarized single-crystal Fourier-transform infrared microscopy of Ouray dickite and Keokuk kaolinite
10. The density functional formalism, its applications and prospects
11. The orientation of the hydroxyl groups in dickite by X-ray diffraction
12. Normconserving and ultrasoft pseudopotentials for first-row and transition elements
13. Efficient iterative scheme for ab initio total-energy calculations using a plane-wave basis set
14. From ultrasoft pseudopotentials to the projector augmented-wave method
15. Calculated trends of OH infrared stretching vibrations with composition and structure in aluminosilicate molecules
16. Molecular cluster models of aluminum oxide and aluminum hydroxide surfaces
17. Refinement of the kaolinite structure from single-crystal synchrotron data
18. A refinment of the dickite structure and some remarks on polymorphism in kaolin minerals
19. A unified formulation of the constant temperature molecular dynamics method
20. The structure of chlorites
21. Atoms, molecules, solids, and surfaces. Applications of the generalized gradient approximation for exchange and correlation
22. Infrared study of structural OH in kaolinite, dickite, nacrite, and poorly crystalline kaolinite at 5 to 600 K
23. Proton positions and structural characteristics of dickite by X-ray diffraction
24. Hydrogen positions in dickite
25. Ab initio periodic Hartree-Fock study of lizardite IT
26. Atom positions in highly ordered kaolinite
27. Soft self-consistent pseudopotentials in a generalized eigen-value formalism
28. Ab initio energy studies of minerals using density functional theory and the local density approximation
29. Verification of the triclinic crystal structure of kaolinite