Composition and structure of the alpha-AlF(sub 3)(0001) surface

Article Abstract:

The art surface thermodynamics calculations are employed based on hybrid-exchange density functional theory to predict the composition and structure of the basal surface of alpha-AlF(sub 3). Four possible terminations of the alpha-AlF(sub 3)(001) surface are examined and demonstrated to show that a layer containing two fluorine atoms per cell at all realistic fluorine partial pressures terminates the surface.

Aluminum Fluoride, Composition, Density functionals, Density functional theory, Chemical thermodynamics

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Aluminum chloride as a solid is not a strong Lewis acid

Article Abstract:

Aluminum chloride is used extensively as Lewis acid catalyst in a variety of industrial processes, including Friedel-Crafts and Ci/F exchange reactions. Experimental and computational methods is used to investigate the surface structure and catalytic propertied of solid AlCl3.

Aluminum Chloride, Isomerization, Halides, Chemical properties, Lewis structures

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An ab initio study of hydrogen absorption on ZnO(101[super -]0)

Article Abstract:

The interaction of hydrogen with the stoichiometric ZnO(101[super -]0) surface is studied using ab initio, all-electron total energy calculations. Details of the geometric and electronic structure of the surface are determined.

Science & research, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Research, Electric properties, Stoichiometry, Zinc oxide

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