Journal ArticleDOI
First-principles study of OH-stretching modes in kaolinite, dickite, and nacrite
Etienne Balan,Etienne Balan,Michele Lazzeri,A. Marco Saitta,Thierry Allard,Yves Fuchs,Francesco Mauri +6 more
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In this paper, the authors investigated the OH-stretching modes of kaolinite group minerals, namely, dickite, and nacrite, within the density functional theory framework and obtained good agreement between theoretical and experimentally derived structures.Abstract:
The OH-stretching modes of kaolinite group minerals, namely kaolinite, dickite, and nacrite, are investigated within the density functional theory framework. Good agreement between theoretical and experimentally derived structures is obtained. The total energy of the three polymorphs is found to be similar within 1 kJ/mol. After a review of existing experimental data, infrared and Raman spectra of the three polymorphs are computed. While interpreting the spectra, special attention is given to the role played by the macroscopic geometry of the system, explaining the differences experimentally observed between infrared and Raman spectra. In dickite and nacrite, a significant interlayer coupling is observed for the modes polarized along a direction nearly parallel to c *. The assignment of OH-stretching bands is given in a consistent way and is compared with previous suggestions.read more
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Journal ArticleDOI
Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory
TL;DR: Isotopic fractionation factors for oxygen, hydrogen and silicon have been calculated using first-principles methods for the kaolinite, quartz, water (ice and gas water) system as mentioned in this paper.
Journal ArticleDOI
Probing the nanoscale architecture of clay minerals
TL;DR: In this article, a review of the nanoscale chemistry of clay minerals at several different length scales is presented, including the length scale associated with H bonding in clay minerals, and the second length scale considered here is associated with clay-water and clay-organic interactions.
Journal ArticleDOI
Mapping Advanced Argillic Alteration at Cuprite, Nevada, Using Imaging Spectroscopy
Gregg A. Swayze,Roger N. Clark,Alexander F. H. Goetz,K. Eric Livo,George N. Breit,Fred A. Kruse,Stephen J. Sutley,Lawrence W. Snee,Heather A. Lowers,James L. Post,Roger E. Stoffregen,Roger P. Ashley +11 more
TL;DR: In this article, the authors used the Tetracorder spectral-shape matching system to study late Miocene advanced argillic alteration at Cuprite, Nevada, and found that the presence of dickite, halloysite, and well-ordered kaolinite is consistent with acidic conditions during hydrothermal alteration.
Journal ArticleDOI
Infrared Attenuated Total Reflectance Spectroscopy: An Innovative Strategy for Analyzing Mineral Components in Energy Relevant Systems
Christian Müller,Christian Müller,Bobby Pejcic,Lionel Esteban,Claudio Delle Piane,Mark Raven,Boris Mizaikoff +6 more
TL;DR: A significant improvement of this methodology by combining infrared attenuated total reflection spectroscopy (IR-ATR) with partial least squares (PLS) regression techniques for classifying and quantifying various mineral components present in a number of different shale rocks is reported on.
Book ChapterDOI
IR Spectra of Clay Minerals
TL;DR: In this article, the authors present typical mid-IR and near-IR spectra of different clay mineral families and discuss how basic information on crystal chemistry can be derived, including different types of isomorphous substitutions within clay mineral species.
References
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Generalized Gradient Approximation Made Simple
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Journal ArticleDOI
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TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.
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Dynamical Theory of Crystal Lattices
Max Born,Kʿun Huang +1 more
TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
Journal ArticleDOI
Phonons and related crystal properties from density-functional perturbation theory
TL;DR: In this paper, the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method, is reviewed.