Startseite Letters. Evidence from surface phonons for the (2 × 1) reconstruction of the (101̄4) surface of calcite from computer simulation
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Letters. Evidence from surface phonons for the (2 × 1) reconstruction of the (101̄4) surface of calcite from computer simulation

  • Andrew L. Rohl , Kate Wright und Julian D. Gale EMAIL logo
Veröffentlicht/Copyright: 31. März 2015
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American Mineralogist
Aus der Zeitschrift American Mineralogist Band 88 Heft 5-6

Abstract

A new force field for modeling calcium carbonate has been derived that corrects deficiencies of previous models. The model correctly reproduces the structure of the gas phase species, as predicted from ab initio calculations, as well as the bulk structure and properties of calcite and aragonite. With this new model, a (2 × 1) reconstruction is predicted to occur for the dominant (101̄4) surface of calcite, involving rotation of half of the surface carbonate anions. This reconstruction matches the results of low energy electron diffraction measured in vacuo and provides the first independent verification of this observation, as well as yielding the atomic detail of the nature of the reconstruction. While there is only a small exothermic energy associated with the formation of the supercell, the presence of an imaginary phonon mode at (½0) in the two-dimensional Brillouin zone for a single surface cell verifies the existence of the reconstruction.

Received: 2002-10-11
Accepted: 2002-12-30
Published Online: 2015-3-31
Published in Print: 2003-5-1

© 2015 by Walter de Gruyter Berlin/Boston

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  1. TEM study of mullite growth after muscovite breakdown
  2. The reduction of aqueous Au3+ by sulfide minerals and green rust phases
  3. Manganoan kinoshitalite in Mn-rich marble and skarn from Virginia
  4. Expandability of anchizonal illite and chlorite: Significance for crystallinity development in the transition from diagenesis to metamorphism
  5. X-ray absorption spectroscopy of silicates for in situ, sub-micrometer mineral identification
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  7. Neutron and temperature-resolved synchrotron X-ray powder diffraction study of akaganéite
  8. Li-rich zincostaurolite and its decompression-related breakdown products in a diaspore-bearing metabauxite from East Samos (Greece): An EMP and SIMS study
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  14. Thermodynamics of Fe oxides: Part II. Enthalpies of formation and relative stability of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3)
  15. An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperatures
  16. Peristeritic plagioclase in North Sea hydrocarbon reservoir rocks: Implications for diagenesis, provenance and stratigraphic correlation
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  18. Characterization of an early metamorphic stage through inclusions in zircon of a diamondiferous quartzofeldspathic rock from the Erzgebirge, Germany
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  20. The concentration and speciation of hydrogen in feldspars using FTIR and 1H MAS NMR spectroscopy
  21. The significance of mineral inclusions in large diamonds from Yakutia, Russia
  22. Letters. Evidence from surface phonons for the (2 × 1) reconstruction of the (101̄4) surface of calcite from computer simulation
  23. Transformation of SiO2 to the amorphous state by shearing at high pressure
https://doi.org/10.2138/am-2003-5-622

Artikel in diesem Heft

  1. TEM study of mullite growth after muscovite breakdown
  2. The reduction of aqueous Au3+ by sulfide minerals and green rust phases
  3. Manganoan kinoshitalite in Mn-rich marble and skarn from Virginia
  4. Expandability of anchizonal illite and chlorite: Significance for crystallinity development in the transition from diagenesis to metamorphism
  5. X-ray absorption spectroscopy of silicates for in situ, sub-micrometer mineral identification
  6. Radiation damage in zircon
  7. Neutron and temperature-resolved synchrotron X-ray powder diffraction study of akaganéite
  8. Li-rich zincostaurolite and its decompression-related breakdown products in a diaspore-bearing metabauxite from East Samos (Greece): An EMP and SIMS study
  9. Olivine from planetary basalts: Chemical signatures that indicate planetary parentage and those that record igneous setting and process
  10. Observations on the relationship between crystallographic orientation and biasing in apatite fission-track measurements
  11. Borocookeite, a new member of the chlorite group from the Malkhan gem tourmaline deposit, Central Transbaikalia, Russia
  12. New thermochemical evidence on the stability of dickite vs. kaolinite
  13. Thermodynamics of Fe oxides: Part I. Entropy at standard temperature and pressure and heat capacity of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3)
  14. Thermodynamics of Fe oxides: Part II. Enthalpies of formation and relative stability of goethite (α-FeOOH), lepidocrocite (γ-FeOOH), and maghemite (γ-Fe2O3)
  15. An in situ neutron diffraction study of cation disordering in synthetic qandilite Mg2TiO4 at high temperatures
  16. Peristeritic plagioclase in North Sea hydrocarbon reservoir rocks: Implications for diagenesis, provenance and stratigraphic correlation
  17. Incorporation of Ni into natural goethite: An investigation by X-ray absorption spectroscopy
  18. Characterization of an early metamorphic stage through inclusions in zircon of a diamondiferous quartzofeldspathic rock from the Erzgebirge, Germany
  19. Gersdorffite (NiAsS) chemical state properties and reactivity toward air and aerated, distilled water
  20. The concentration and speciation of hydrogen in feldspars using FTIR and 1H MAS NMR spectroscopy
  21. The significance of mineral inclusions in large diamonds from Yakutia, Russia
  22. Letters. Evidence from surface phonons for the (2 × 1) reconstruction of the (101̄4) surface of calcite from computer simulation
  23. Transformation of SiO2 to the amorphous state by shearing at high pressure
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