Artikel
Lizenziert
Nicht lizenziert
Erfordert eine Authentifizierung
First-principles modeling of the infrared spectrum of kaolinite
-
Etienne Balan
,
A. Marco Saitta
Veröffentlicht/Copyright:
26. März 2015
Abstract
The theoretical infrared spectrum of kaolinite [Al2Si2O5(OH)4, triclinic] was computed using ab initio quantum mechanical calculations. Calculations were performed using the Density Functional Theory and the generalized gradient approximation. The low-frequency dielectric tensor of kaolinite was determined as a function of the light frequency using linear response theory. The IR spectrum was then calculated using a model that takes into account the shape and size of kaolinite particles. A remarkable agreement was obtained between theory and experiment, especially on the position of the stretching bands of OH groups. This agreement provides a firm basis for the interpretation of the IR spectrum of kaolinite in terms of structural parameters
Received: 2001-4-5
Accepted: 2001-7-13
Published Online: 2015-3-26
Published in Print: 2001-11-1
© 2015 by Walter de Gruyter Berlin/Boston
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Artikel in diesem Heft
- First-principles modeling of the infrared spectrum of kaolinite
- Determination of the limiting fictive temperature of silicate glasses from calorimetric and dilatometric methods: Application to low-temperature liquid volume measurements
- Enthalpies of formation of tremolite and talc by high-temperature solution calorimetry – a consistent picture
- Evidence for an I2/a to Imab phase transition in the silica polymorph moganite at ~570 K
- Thermal decomposition of rhombohedral KClO3 from 29–76 kilobars and implications for the molar volume of fluid oxygen at high pressures
- High-pressure behavior of clinochlore
- Structure and elasticity of wadsleyite at high pressures
- Determination of the fluid–absent solidus and supersolidus phase relationships of MORB-derived amphibolites in the range 4–14 kbar
- F-rich phlogopite stability in ultra-high-temperature metapelites from the Napier Complex, East Antarctica
- Instability of Al2SiO5 “triple-point” assemblages in muscovite+biotite+quartz-bearing metapelites, with implications
- Stability of osumilite coexisting with spinel solid solution in metapelitic granulites at high oxygen fugacity
- Geikielite exsolution in spinel
- Aeromagnetic anomalies, magnetic petrology, and rock magnetism of hemo-ilmenite- and magnetite-rich cumulate rocks from the Sokndal Region, South Rogaland, Norway
- Minor element chemistry of hemo-ilmenite and magnetite in cumulate rocks from the Sokndal Region, South Rogaland, Norway
- Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high-pressure, spinel-related phase
- Crystal structure of phase X, a high pressure alkali-rich hydrous silicate and its anhydrous equivalent
- Fluoro-edenite from Biancavilla (Catania, Sicily, Italy): Crystal chemistry of a new amphibole end-member
- Description and crystal structure of turtmannite, a new mineral with a 68 Å period related to mcgovernite
- The crystal structure of low melanophlogite
- Crystal structures of Na and K aluminate mullites
- From mastodon ivory to gemstone: The origin of turquoise color in odontolite
- Letters. Elasticity of single-crystal calcite and rhodochrosite by Brillouin spectroscopy
- Ikaite, CaCO3·6H2O: Cold comfort for glendonites as paleothermometers
Artikel in diesem Heft
- First-principles modeling of the infrared spectrum of kaolinite
- Determination of the limiting fictive temperature of silicate glasses from calorimetric and dilatometric methods: Application to low-temperature liquid volume measurements
- Enthalpies of formation of tremolite and talc by high-temperature solution calorimetry – a consistent picture
- Evidence for an I2/a to Imab phase transition in the silica polymorph moganite at ~570 K
- Thermal decomposition of rhombohedral KClO3 from 29–76 kilobars and implications for the molar volume of fluid oxygen at high pressures
- High-pressure behavior of clinochlore
- Structure and elasticity of wadsleyite at high pressures
- Determination of the fluid–absent solidus and supersolidus phase relationships of MORB-derived amphibolites in the range 4–14 kbar
- F-rich phlogopite stability in ultra-high-temperature metapelites from the Napier Complex, East Antarctica
- Instability of Al2SiO5 “triple-point” assemblages in muscovite+biotite+quartz-bearing metapelites, with implications
- Stability of osumilite coexisting with spinel solid solution in metapelitic granulites at high oxygen fugacity
- Geikielite exsolution in spinel
- Aeromagnetic anomalies, magnetic petrology, and rock magnetism of hemo-ilmenite- and magnetite-rich cumulate rocks from the Sokndal Region, South Rogaland, Norway
- Minor element chemistry of hemo-ilmenite and magnetite in cumulate rocks from the Sokndal Region, South Rogaland, Norway
- Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high-pressure, spinel-related phase
- Crystal structure of phase X, a high pressure alkali-rich hydrous silicate and its anhydrous equivalent
- Fluoro-edenite from Biancavilla (Catania, Sicily, Italy): Crystal chemistry of a new amphibole end-member
- Description and crystal structure of turtmannite, a new mineral with a 68 Å period related to mcgovernite
- The crystal structure of low melanophlogite
- Crystal structures of Na and K aluminate mullites
- From mastodon ivory to gemstone: The origin of turquoise color in odontolite
- Letters. Elasticity of single-crystal calcite and rhodochrosite by Brillouin spectroscopy
- Ikaite, CaCO3·6H2O: Cold comfort for glendonites as paleothermometers
