Structure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysis

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dc.contributor.authorWhite, CEen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorProvis, JLen_AU
dc.contributor.authorRiley, DPen_AU
dc.date.accessioned2013-11-27T05:08:50Zen_AU
dc.date.available2013-11-27T05:08:50Zen_AU
dc.date.issued2013-05-21en_AU
dc.date.statistics2013-11-27en_AU
dc.description.abstractThe structure of kaolinite at the atomic level, including the effect of stacking faults, is investigated using inelastic neutron scattering (INS) spectroscopy and density functional theory (DFT) calculations. The vibrational dynamics of the standard crystal structure of kaolinite, calculated using DFT (VASP) with normal mode analysis, gives good agreement with the experimental INS data except for distinct discrepancies, especially for the low frequency modes (200 - 400 cm(-1)). By generating several types of stacking faults (shifts in the a, b plane for one kaolinite layer relative to the adjacent layer), it is seen that these low frequency modes are affected, specifically through the emergence of longer hydrogen bonds (O-H center dot center dot center dot O) in one of the models corresponding to a stacking fault of -0.3151a - 0.3151b. The small residual disagreement between observed and calculated INS is assigned to quantum effects (which are not taken into account in the DFT calculations), in the form of translational tunneling of the proton in the hydrogen bonds, which lead to a softening of the low frequency modes. DFT-based molecular dynamics simulations show that anharmonicity does not play an important role in the structural dynamics of kaolinite. © 2013, American Institute of Physics.en_AU
dc.identifier.articlenumber194501en_AU
dc.identifier.citationWhite, C. E., Kearley, G. J., Provis, J. L., & Riley, D. P. (201). Structure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysis. Journal of Chemical Physics, 138 (19), 194501. doi:10.1063/1.4804306en_AU
dc.identifier.govdoc5081en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.issue19en_AU
dc.identifier.journaltitleJournal of Chemical Physicsen_AU
dc.identifier.urihttp://dx.doi.org/10.1063/1.4804306en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5040en_AU
dc.identifier.volume138en_AU
dc.language.isoenen_AU
dc.publisherAmerican Institute of Physicsen_AU
dc.subjectKaoliniteen_AU
dc.subjectPowdersen_AU
dc.subjectDiffractionen_AU
dc.subjectRaman spectroscopyen_AU
dc.subjectCrystal structureen_AU
dc.subjectMineralsen_AU
dc.titleStructure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysisen_AU
dc.typeJournal Articleen_AU
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