Artikel
Lizenziert
Nicht lizenziert
Erfordert eine Authentifizierung
Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
-
L. Benco
,
D. Tunega
Veröffentlicht/Copyright:
26. März 2015
Abstract
Ab-initio density-functional molecular dynamics simulations and full relaxation of all atomic positions are used to reconcile the crystal structures with IR spectra of dickite and kaolinite. The relaxation of atomic positions preserves the accepted space group symmetries. A pair of two hydroxyl groups oriented parallel to the layer is formed in structures of both dickite and kaolinite producing the high-frequency components of the OH-stretching frequencies. Other hydroxyls make relatively strong interlayer hydrogen bonds and produce down-shifted stretching bands. All hydroxyl groups are involved in effective hydrogen bonds. The OH-stretching frequencies depend linearly on the strength of the hydrogen bond.
Received: 2000-10-12
Accepted: 2001-3-13
Published Online: 2015-3-26
Published in Print: 2001-8-1
© 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
- Magnetic properties of synthetic P21/c (Mg-Fe)SiO3 clinopyroxenes as observed from their low-temperature Mössbauer spectra and from SQUID magnetization measurements
- Assignment of infrared OH-stretching bands in manganoan magnesio-arfvedsonite and richterite through heat-treatment
- Optical spectroscopic study of tuhualite and a re-examination of the beryl, cordierite, and osumilite spectra
- Temperature-dependent single-crystal neutron diffraction study of natural chondrodite and clinohumites
- Compression of synthetic hydroxylclinohumite [Mg9Si4O16(OH)2] and hydroxylchondrodite [Mg5Si2O8(OH)2]
- Phase relations of CaCO3 at high pressure and high temperature
- Thermodynamic properties of the Pt-Fe system
- Oxygen fugacity of martian basalts from electron microprobe oxygen and TEM-EELS analyses of Fe-Ti oxides
- Metamictization and chemical durability of detrital zircon
- Zoned quartz phenocrysts from the rhyolitic Bishop Tuff
- The occurrence of tinsleyite in the archaeological site of Santana do Riacho, Brazil
- Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
- On the symmetry and crystal chemistry of britholite: New structural and microanalytical data
- Crystal structure of novel high-pressure perovskite K2/3Th1/3TiO3, a possible host for Th in the upper mantle
- Ronneburgite, K2MnV4O12, a new mineral from Ronneburg, Thuringia, Germany: Description and crystal structure
- Sicherite, TlAg2(As,Sb)3S6, a new sulfosalt mineral from Lengenbach (Binntal, Switzerland): Description and structure determination
- Focused ion beam milling: A method of site-specific sample extraction for microanalysis of Earth and planetary materials
- The CO2-H2O system: III. A new experimental method for determining liquid-vapor equilibria at high subcritical temperatures
Artikel in diesem Heft
- Magnetic properties of synthetic P21/c (Mg-Fe)SiO3 clinopyroxenes as observed from their low-temperature Mössbauer spectra and from SQUID magnetization measurements
- Assignment of infrared OH-stretching bands in manganoan magnesio-arfvedsonite and richterite through heat-treatment
- Optical spectroscopic study of tuhualite and a re-examination of the beryl, cordierite, and osumilite spectra
- Temperature-dependent single-crystal neutron diffraction study of natural chondrodite and clinohumites
- Compression of synthetic hydroxylclinohumite [Mg9Si4O16(OH)2] and hydroxylchondrodite [Mg5Si2O8(OH)2]
- Phase relations of CaCO3 at high pressure and high temperature
- Thermodynamic properties of the Pt-Fe system
- Oxygen fugacity of martian basalts from electron microprobe oxygen and TEM-EELS analyses of Fe-Ti oxides
- Metamictization and chemical durability of detrital zircon
- Zoned quartz phenocrysts from the rhyolitic Bishop Tuff
- The occurrence of tinsleyite in the archaeological site of Santana do Riacho, Brazil
- Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
- On the symmetry and crystal chemistry of britholite: New structural and microanalytical data
- Crystal structure of novel high-pressure perovskite K2/3Th1/3TiO3, a possible host for Th in the upper mantle
- Ronneburgite, K2MnV4O12, a new mineral from Ronneburg, Thuringia, Germany: Description and crystal structure
- Sicherite, TlAg2(As,Sb)3S6, a new sulfosalt mineral from Lengenbach (Binntal, Switzerland): Description and structure determination
- Focused ion beam milling: A method of site-specific sample extraction for microanalysis of Earth and planetary materials
- The CO2-H2O system: III. A new experimental method for determining liquid-vapor equilibria at high subcritical temperatures
