Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A QuantumMechanical ab Initio Study with the CRYSTAL06 Code

QR Code

Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A QuantumMechanical ab Initio Study with the CRYSTAL06 Code

The crystal structures and relative energies of doyleite and nordstrandite, two of the four aluminum trihydroxide polymorphs, were investigated at the periodic ab initio quantum-mechanical level with the CRYSTAL06 computer program, by using an all-electron Gaussian-type basis set and the hybrid B3LY...

Full description

Bibliographic Details
Main Authors:	Demichelis, Raffaella, Catti, M., Doversi, R.
Format:	Journal Article
Published:	American Chemical Society 2009
Online Access:	http://pubs.acs.org http://hdl.handle.net/20.500.11937/39752

Similar Items

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
by: Demichelis, Raffaella, et al.
Published: (2008)

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

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

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

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

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

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

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

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

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

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

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, 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)

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

A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations
by: Wood, P., et al.
Published: (2008)

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)

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

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

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

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)

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)

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)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)

Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)

An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom
by: Zhao, H., et al.
Published: (2010)

Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020)

Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics
by: Abrikosov, I., et al.
Published: (2013)

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 atomic thermodynamics investigation on oxygen defects in the anatase TiO2
by: Cheng, Z., et al.
Published: (2013)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)