Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code

QR Code

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code

The structure and energetics of bayerite and gibbsite have been investigated at the periodic ab-initioquantum-mechanical level by using a Gaussian type basis set and the B3LYP Hamiltonian.Both systems have layered structure, with intra-layer and inter-layer hydrogen bonds (HBs). In gibbsitethe latte...

Full description

Bibliographic Details
Main Authors:	Demichelis, Raffaella, Civalleri, B., Noel, Y., Meyer, A., Dovesi, R.
Format:	Journal Article
Published:	Elsevier 2008
Online Access:	http://hdl.handle.net/20.500.11937/17423

Similar Items

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A QuantumMechanical ab Initio Study with the CRYSTAL06 Code
by: Demichelis, Raffaella, et al.
Published: (2009)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
by: Noel, Y., et al.
Published: (2009)

Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation
by: Meyer, A., et al.
Published: (2010)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
by: Erba, A., et al.
Published: (2015)

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
by: Demichelis, Raffaella, et al.
Published: (2010)

Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
by: Demichelis, Raffaella, et al.
Published: (2011)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Computer modelling of gibbsite crystallization.
by: Fleming, Sean D.
Published: (1999)

Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study
by: Demichelis, Raffaella, et al.
Published: (2010)

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)

The mechanism of gibbsite crystal growth in Bayer liquor.
by: Lee, Mei-yin
Published: (1998)

On the Performance of Eleven DFT Functionals in the Description of the Vibrational Propertiesof Aluminosilicates
by: Demichelis, Raffaella, et al.
Published: (2010)

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
by: Noël, Y., et al.
Published: (2014)

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
by: Bruno, M., et al.
Published: (2014)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)

Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine
by: Ferrari, A., et al.
Published: (2015)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

Atomic force microscopy study of the growth mechnism of gibbsite crystals
by: Freij, Sawsan, et al.
Published: (2004)

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Surface morphology and crystal growth mechanism of gibbsite in industrial Bayer liquors
by: Parkinson, Gordon, et al.
Published: (2005)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Cannot write session to /tmp/vufind_sessions/sess_nf5983jp7d715kg105eun438bf