Density functional theory study of geometrical structures and electronic properties of silica nanowires

Article Abstract:

DFT calculations are used to study the geometrical structures and electronic properties of silica nanowires with and without the presence of external electric field. The results have shown that the stability of silica nanowires increases with the wire length and diameter, the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbits (LUMO) energy gap is more sensitive to the wire diameter than to the wire length, and the nanowires would be subject to breakdown in the strong electric field, and the breakdown threshold increases remarkably with the wire diameter.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicon Dioxide, Usage, Density functionals, Density functional theory, Atomic properties, Molecular orbitals

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The influence of the alcohol concentration on the structural ordering of mesoporous silica: Cosurfactant versus Cosolvent

Article Abstract:

The influence on the structure of the mesoporous solids of the amount of short chain controls in the TEOS hexadecyltrimethylammmonium bromide-ammonia-alcohol-water mixture at room temperature is investigated. Different phase transitions are studied for the high alcohol concentrations.

Thermal properties, Chemistry, Physical and theoretical, Physical chemistry, Alcohols, Chemical properties

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Microscopy study of the growth process and structural features of closely packed silica nanowires

Article Abstract:

The direct observation of the nucleation and growth process of closely packed silica nanowires through a vapor-liquid-solid (VLS) mechanism is reported by using tin (Sn) as a catalyst. A possible mechanism for the formation of closely packed silica nanowires is suggested.

Analysis, Nucleation, Nucleation (Chemistry)

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