Independent and interdependent atomistic structural features of Pd clusters supported on the MgO(001) surface

Article Abstract:

The molecular dynamics approach and computer graphics methods were employed to examine the atomistic structural characteristics of Pd clusters on the MgO(001) surface. The two methodologies were used in the estimation of the numerical features of the surface atomic rows, the in-plane symmetric configurations, the height deviation of the layer and the lattice length between near neighboring rows. In addition, this investigation determined the dependency and the interdependence of the results. A comparison between the results on the lattice spaces and experimental and other theoretical findings was performed.

Particles, Particulate matter, Atoms, Stereochemistry

---

A quantum molecular dynamics simulation study of the initial hydrolysis step in sol-gel process

Article Abstract:

The dynamic behavior of the hydrolysis reaction of Si(OCH3)(sub 4) under neutral, basic and acidic conditions was investigated at the atomic level with short time intervals using a novel tight-binding quantum chemical molecular dynamics program 'Colors'. The simulation results of this study clearly indicate that a flank-side attack mechanism is favored for the hydrolysis process, and pentacoordinate silicon intermediates were easy pathways for the displacement of -OCH3 by -OH on silicon.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicon, Methods, Quantum theory, Quantum mechanics, Hydrolysis, Chemical properties

---

NH3 adsorption on the Bronsted and Lewis acid sites of V2O5(010): a periodic density functional study

Article Abstract:

A study was conducted to analyze the adsorption states of ammonia on both the Bronsted and Lewis acid sites of V2O5(010) surface. Periodic boundary first-principles density functional computations were utilized to carry out the analysis. Results indicated that ammonia adsorbs on the Lewis sites with different coverages. Stability under high coverage was low because of the steric repulsion determined from the coadsorbed ammonia molecules.

Analysis, Usage, Ammonia, Density functionals, Density functional theory, Molecules

Similar abstracts:

• Abstracts: Rotational invariance and double frustration in the structures of gold clusters growing around the [F.sub.s]-defected MgO (100) surface
• Abstracts: Energetics and electronic structures of individual atoms adsorbed on carbon nanotubes. High quality double-walled carbon nanotube super bundles grown in a hydrogen-free atmosphere
• Abstracts: Characteristic features of hydroxystearic acid monolayers at the air/water interface. Equation of state for monolayers under consideration of the two-dimensional compressibility in the condensed state
• Abstracts: Dependence of copper species on the nature of the support for dispersed CuO catalysts. Experimental and modelization approach in the study of acid-site energy distribution by base desorption: Part I: Modified silica surfaces
• Abstracts: Molecular orientation and film morphology of pentacene on native silicon oxide surface. Fabrication and characterization of pure and well-aligned carbon nanotubes using methane/nitrogen-ammonia plasma

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