Methanol adsorption on the [beta]-[Ga.sub.2][O.sub.3] surface with oxygen vacancies: Theoretical and experimental approach

Article Abstract:

Methanol adsorption on [beta]-[Ga.sub.2][O.sub.3] surface was studied by Fourier transform infrared spectroscopy (FTIR) and density functional theory (DFT) cluster model calculations. The results reveal that the interaction of the methanol molecule with the gallia surface strongly depends on the local surface chemical environment and the [beta]-[Ga.sub.2][O.sub.3] (100) surface without oxygen vacancies is very reactive and produces the oxidative decomposition of the methanol molecule.

All Other Basic Organic Chemical Manufacturing, Methanol, Density functionals, Density functional theory

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Quantum mechanical ab initio study of mixed SiO2-GeO2 crystals as reference models for Ge-doped silica glasses

Article Abstract:

The first principles quantum mechanical techniques are applied to the study of periodic models of four silica polymorphs containing different proportions of germanium as a substitutional species. Computations are performed using both the Hartree-Fock approximation and the gradient corrected density functional PWGGA technique.

Silica, Vitreous, Vitreous silica, Hartree-Fock approximation

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Thorium encapsulated caged clusters of germanium: Th@Ge(sub n), n= 16, 18, and 20

Article Abstract:

A study is conducted to show that thorium encapsulation can be used to stabilize highly symmetric cages of germanium with 16 and 20 atoms. ) has a large highest occupied - lowest unoccupied molecular orbital (HOMO-LUMO) gap of 1.72 eV that makes it interesting for optoelectronic applications.

Science & research, Thorium, Research, Clusters (Chemistry)

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