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Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis
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10.1063/1.4804306
/content/aip/journal/jcp/138/19/10.1063/1.4804306
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804306
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of kaolinite (depicted as a P1 unit cell). The 1:1 layering of silica and alumina sheets is labeled, as are the two types of H-atoms present ( H-atoms and H-atoms).

Image of FIG. 2.
FIG. 2.

Experimental INS spectrum of kaolinite (KGa-1b) and the calculated spectrum of the standard kaolinite structure using normal coordinate analysis with force constants calculated by DFT (DFT-NCA).

Image of FIG. 3.
FIG. 3.

Experimental and calculated INS spectra of kaolinite. The calculated spectra are for the DFT-NCA INS of kaolinite (denoted “Kao calc.”) and the different translation models of the stacking faults (denoted “ calc.,” “ calc.,” and “ calc.”).

Image of FIG. 4.
FIG. 4.

Experimental and calculated INS spectra of kaolinite. The calculated spectrum is the DFT-NCA INS spectrum of kaolinite (denoted “Kao calc.”), and the contributions of the different types of H-atoms in the structure (denoted “inner” and “inner surf.,” see Figure 1 for definition) to this calculated spectrum are shown separately.

Image of FIG. 5.
FIG. 5.

Experimental INS spectrum of kaolinite and the calculated spectrum of the supercell. The calculated spectrum is the DFT-NCA INS spectrum of the kaolinite supercell (denoted “ calc.”) and the contributions of the different types of H-atoms to this calculated spectrum are given according to layers (layer 1 or 2, denoted “inner 1” and “inner 1 surf.,” see Figure 1 for definition of H-atoms).

Image of FIG. 6.
FIG. 6.

Experimental INS spectrum of kaolinite and the calculated spectrum of the supercell. The calculated spectrum is the DFT-MD INS of the kaolinite supercell (denoted “ MD calc.”) and the contributions to this calculated spectrum are given for the different types of H-atoms in the structure according to layers (layer 1 or 2, denoted “inner 1” and “inner 1 surf.,” see Figure 1 for definition).

Image of FIG. 7.
FIG. 7.

Experimental INS spectrum of kaolinite (KGa-1b) and the DFT-NCA calculated INS spectra of dickite and nacrite.

Image of FIG. 8.
FIG. 8.

Thermally induced weight loss for KGa-1b kaolinite.

Image of FIG. 9.
FIG. 9.

Stacked plot of the calculated partial pair distribution functions of the oxygen-hydrogen correlation for kaolinite (denoted “Kao”) and the different translation models of the stacking faults (denoted “ ”, “ ,” and “ ”) in the hydrogen bonding region (O–H⋯O).

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/content/aip/journal/jcp/138/19/10.1063/1.4804306
2013-05-15
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804306
10.1063/1.4804306
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