Article
Licensed
Unlicensed
Requires Authentication
Density functional calculation of the infrared spectrum of surface hydroxyl groups on goethite (α-FeOOH)
-
James R. Rustad
and
Jean-François Boily
Published/Copyright:
April 2, 2015
Abstract
We present density functional calculations of vibrational frequencies of OH groups on an idealized goethite (110) surface, represented by a large embedded cluster model. The calculations show that isolated surface groups bound to one, two, and three metal ions can have nearly identical OH stretching frequencies. This finding provides a strong constraint on interpretations of infrared spectra of oxide surfaces, and resolves a long-standing problem in OH vibrational assignments on goethite surfaces, where, in general, too few peaks have been observed relative to the expected heterogeneity of surface functional groups.
Received: 2009-5-28
Accepted: 2009-9-25
Published Online: 2015-4-2
Published in Print: 2010-2-1
© 2015 by Walter de Gruyter Berlin/Boston
You are currently not able to access this content.
You are currently not able to access this content.
Articles in the same Issue
- Brownleeite: A new manganese silicide mineral in an interplanetary dust particle
- Simulation of thermodynamic mixing properties of actinide-containing zircon solid solutions
- Multilevel modular mesocrystalline organization in red coral
- High-pressure behavior of 2M1 muscovite
- Chopinite-sarcopside solid solution, [(Mg,Fe)3□](PO4)2, in GRA95209, a transitional acapulcoite: Implications for phosphate genesis in meteorites
- Distribution of rare earth elements in lunar zircon
- Methodological re-evaluation of the electrical conductivity of silicate melts
- Site-specific infrared O-H absorption coefficients for water substitution into olivine
- High-pressure phase transition of a natural pigeonite
- Location and quantification of hydroxyl in wadsleyite: New insights
- Optical spectroscopic study of natural Fe-rich Pizzo Forno staurolite at different temperatures and pressures
- Metasideronatrite: Crystal structure and its relation with sideronatrite
- Optical absorption, luminescence, and electron paramagnetic resonance (EPR) spectroscopy of crystalline to metamict zircon: Evidence for formation of uranyl, manganese, and other optically active centers
- Factors responsible for crystal-chemical variations in the solid solutions from illite to aluminoceladonite and from glauconite to celadonite
- REE diffusion in olivine
- Phase transition induced by solid solution: The BCa-BMg substitution in richteritic amphiboles
- Aiolosite, Na2(Na2Bi)(SO4)3Cl, a new sulfate isotypic to apatite from La Fossa Crater, Vulcano, Aeolian Islands, Italy
- Gayite, a new dufrénite-group mineral from the Gigante granitic pegmatite, Córdoba province, Argentina
- Galliskiite, Ca4Al2(PO4)2F8·5H2O, a new mineral from the Gigante granitic pegmatite, Córdoba province, Argentina
- Description and crystal structure of liversidgeite, Zn6(PO4)4·7H2O, a new mineral from Broken Hill, New South Wales, Australia
- Evidence of dmisteinbergite (hexagonal form of CaAl2Si2O8) in pseudotachylyte: A tool to constrain the thermal history of a seismic event
- Partitioning of Eu between augite and a highly spiked martian basalt composition as a function of oxygen fugacity (IW-1 to QFM): Determination of Eu2+/Eu3+ ratios by XANES
- Density functional calculation of the infrared spectrum of surface hydroxyl groups on goethite (α-FeOOH)
- X-ray diffraction and Mössbauer spectroscopy of Fe3+-bearing Mg-silicate post-perovskite at 128–138 GPa
Keywords for this article
IR spectroscopy;
quantum mechanical calculations;
surface studies;
goethite;
iron oxide
Articles in the same Issue
- Brownleeite: A new manganese silicide mineral in an interplanetary dust particle
- Simulation of thermodynamic mixing properties of actinide-containing zircon solid solutions
- Multilevel modular mesocrystalline organization in red coral
- High-pressure behavior of 2M1 muscovite
- Chopinite-sarcopside solid solution, [(Mg,Fe)3□](PO4)2, in GRA95209, a transitional acapulcoite: Implications for phosphate genesis in meteorites
- Distribution of rare earth elements in lunar zircon
- Methodological re-evaluation of the electrical conductivity of silicate melts
- Site-specific infrared O-H absorption coefficients for water substitution into olivine
- High-pressure phase transition of a natural pigeonite
- Location and quantification of hydroxyl in wadsleyite: New insights
- Optical spectroscopic study of natural Fe-rich Pizzo Forno staurolite at different temperatures and pressures
- Metasideronatrite: Crystal structure and its relation with sideronatrite
- Optical absorption, luminescence, and electron paramagnetic resonance (EPR) spectroscopy of crystalline to metamict zircon: Evidence for formation of uranyl, manganese, and other optically active centers
- Factors responsible for crystal-chemical variations in the solid solutions from illite to aluminoceladonite and from glauconite to celadonite
- REE diffusion in olivine
- Phase transition induced by solid solution: The BCa-BMg substitution in richteritic amphiboles
- Aiolosite, Na2(Na2Bi)(SO4)3Cl, a new sulfate isotypic to apatite from La Fossa Crater, Vulcano, Aeolian Islands, Italy
- Gayite, a new dufrénite-group mineral from the Gigante granitic pegmatite, Córdoba province, Argentina
- Galliskiite, Ca4Al2(PO4)2F8·5H2O, a new mineral from the Gigante granitic pegmatite, Córdoba province, Argentina
- Description and crystal structure of liversidgeite, Zn6(PO4)4·7H2O, a new mineral from Broken Hill, New South Wales, Australia
- Evidence of dmisteinbergite (hexagonal form of CaAl2Si2O8) in pseudotachylyte: A tool to constrain the thermal history of a seismic event
- Partitioning of Eu between augite and a highly spiked martian basalt composition as a function of oxygen fugacity (IW-1 to QFM): Determination of Eu2+/Eu3+ ratios by XANES
- Density functional calculation of the infrared spectrum of surface hydroxyl groups on goethite (α-FeOOH)
- X-ray diffraction and Mössbauer spectroscopy of Fe3+-bearing Mg-silicate post-perovskite at 128–138 GPa
