Possible Formation of H₃O⁺ Cations Due to Aluminum Fluoride Interactions with Water

Abstract

The isomeric structures formed by the aluminum fluoride (AlF) system and surrounding water molecules were theoretically examined by employing MP2 and CCSD(T) methods and the aug-cc-pVDZ basis set together with the polarized continuum solvation model within a self-consistent reaction field treatment. The calculations performed for the AlF·n(HO) systems (n = 1-6) revealed that facial and meridional octahedral structures correspond to the lowest energy isomers for the AlF·4HO, AlF·5HO, and AlF·6HO systems, whereas the isomers containing the HO and AlFOH fragments were predicted to be less stable by only 5-7 kcal/mol, which indicates the possible formation of the hydronium cations in such systems even at room temperature.

Polystyrene microspheres with ultra-rough surfaces engineered using RIE technique and applied using SERS

“…2(f), was a result of the external water-cooling system of the reactive ion etcher: this system was used to lower the temperature of the sample stage to approximately 10 °C, well below room temperature; consequently when the chamber cover was opened post-etching, the resulting significant temperature difference caused a rapid condensation of water molecules in the chamber, leading to their attachment to the sample surface and subsequent generation of AlF 3 hydrates. 26 Fig. 2 inset displays a spectrogram showing the XPS characterization of corresponding elements; the fence structure substrate was here observed to contain different proportions of Al, F, C and O elements.…”