Quantum mechanical ab initio characterization of a simple periodic model of the silica surface

Article Abstract:

The structural, electronic and vibrational properties of a thin silica film have been investigated using period ab initio techniques, both Hartree-Fock and density functional. The silica film is cut from bulk edingtonite, a tetragonal silica structure with five SiO(sub 2) groups per unit cell, where the dangling bonds are saturated to produce a completely hydroxylated surface. The simple periodic model possesses properties that make it suitable for the study of certain characteristics of silica surfaces.

Usage, Silica, Thin films, Surface chemistry

---

Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches

Article Abstract:

Four SiO2 polymorphs (alpha-quartz, alpha-cristobalite, alpha-tridymite, and coesite) are studied by periodic ab initio methods and by atomistic potentials. Results obtained for alpha-quartz show that , for best accuracy, the structure optimization should be checked very carefully in the neighborhood of the energy minimum, because there the energy hypersurface is very flat.

Science & research, Silicon Dioxide, Chemistry, Physical and theoretical, Physical chemistry, Polymorphism (Crystallography), Chemical properties

---

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage

Article Abstract:

The ab inito B3LYP approach is used to characterize the Al-substituted chabatize with a variable Si/Al ratio and to study the interaction of HCHA-11/1 and HCHA-5/1 with molecular hydrogen. Within the periodic B3LYP approach shifts in both O-H and H-H anharmonic frequencies were also computed and compared with unperturbed values and with the available experimental results.

Silicon & Inorganic Compounds, Aluminum Compounds, Spectra, Silicon compounds

Similar abstracts:

• Abstracts: Mechanical and hydrothermal stabilities of aged periodic mesoporous organosilicas
• Abstracts: Preparation, characterization, and catalytic performance of bismuth-aluminum binary-oxide layers and clusters on an Al2O3 surface
• Abstracts: Ab initio calculations of NMR parameters of highly coordinated oxygen sites in aluminosilicates. Proton transfer in hydrated microporous aluminosilicates: A (super 1)H NMR study of zeolite chabazite
• Abstracts: Distance measurements using partial donor-donor energy migration within pairs of fluorescent groups in lipid bilayers
• Abstracts: Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.