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Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
-
L. Benco
,
D. Tunega
Published/Copyright:
March 26, 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
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- 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
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- Metamictization and chemical durability of detrital zircon
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