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First-principles study of the OH-stretching modes of gibbsite

  • Etienne Balan EMAIL logo , Michele Lazzeri , Guillaume Morin and Francesco Mauri
Published/Copyright: March 31, 2015
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American Mineralogist
From the journal American Mineralogist Volume 91 Issue 1

Abstract

The theoretical infrared (IR) and Raman spectra of gibbsite [α-Al(OH)3] were computed using ab initio quantum mechanical calculations. The low-frequency dielectric tensor and the Raman tensors of gibbsite were determined using linear response theory. The transmission powder IR spectrum was found to strongly depend on the shape of the gibbsite particles. In the region of the OH-stretching bands, an excellent agreement between theory and experiment was obtained, providing an unambiguous interpretation of the OH bands in terms of vibrational modes. In contrast, the assignment of the bands observed at lower frequency is complicated by the significant overlap between neighboring bands together with their sensitivity to particle shape

Keywords : IR spectroscopy; Raman spectroscopy; quantum mechanical calculation; gibbsite
Received: 2005-2-21
Accepted: 2005-5-3
Published Online: 2015-3-31
Published in Print: 2006-1-1

© 2015 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am.2006.1922
Keywords for this article
IR spectroscopy; Raman spectroscopy; quantum mechanical calculation; gibbsite

Articles in the same Issue

  1. Dana Lecture. Rates of Fe, Mg, Mn, and Ca diffusion in garnet
  2. An FTIR study of hydrogen in anorthoclase and associated melt inclusions
  3. First occurrence of iodine in natural sulfosalts: The case of mutnovskite, Pb2AsS3(I,Cl,Br), a new mineral from the Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
  4. The real topological conÞ guration of the extra-framework content in alkali-poor beryl: A multi-methodological study
  5. A low-temperature heat-capacity study of synthetic anhydrous Mg-cordierite (Mg2Al4Si5O18)
  6. Dissolution kinetics of pyrochlore ceramics for the disposition of plutonium
  7. Oxy-amphibole equilibria in Ti-bearing calcic amphiboles: Experimental investigation and petrologic implications for mantle-derived amphiboles
  8. Fe2+/Fe3+ charge ordering in contact layers of lamellar magnetism: Bond valence arguments
  9. Calcic amphibole growth and compositions in calc-alkaline magmas: Evidence from the Motru Dike Swarm (Southern Carpathians, Romania)
  10. Anomalously high Fe contents in rehomogenized olivine-hosted melt inclusions from oxidized magmas
  11. The rate of ferrihydrite transformation to goethite via the Fe(II) pathway
  12. Phase transitions and volumetric properties of cryolite, Na3AlF6: Differential thermal analysis to 100 MPa
  13. The crystal structure of dissakisite-(La) and structural variations after annealing of radiation damage
  14. Effects of metal protection coils on thermocouple EMF in multi-anvil high-pressure experiments
  15. First-principles study of the OH-stretching modes of gibbsite
  16. In situ X-ray diffraction study of phase transitions of FeTiO3 at high pressures and temperatures using a large-volume press and synchrotron radiation
  17. High-pressure proton disorder in brucite
  18. Microhardness, toughness, and modulus of Mohs scale minerals
  19. Effects of pH, temperature, and aqueous organic material on the dissolution kinetics of meta-autunite minerals, (Na, Ca)2-1[(UO2)(PO4)]2⋅3H2O
  20. InterstratiÞ ed kaolinite-smectite: Nature of the layers and mechanism of smectite kaolinization
  21. The kinetics of the α → β transition in synthetic nickel monosulÞ de
  22. An electron microprobe analysis, secondary ion mass spectrometry, and single-crystal X-ray diffraction study of phlogopites from Mt. Vulture, Potenza, Italy: Consideration of cation partitioning
  23. Unique W-rich alloy of Os and Ir and associated Fe-rich alloy of Os, Ru, and Ir from California
  24. Schreyerite, V2Ti3O9: New occurrence and crystal structure
  25. A cold-sealing capsule design for synthesis of fluid inclusions and other hydrothermal experiments in a piston-cylinder apparatus
  26. Complete solid-solution between Na3Al2(PO4)3 and Mg3Al2(SiO4)3 garnets at high pressure
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