American Chemical Society
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Neutral and Multicharged Ions of Small Aluminum Oxides: Structures, Spectroscopy, and Energetics

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journal contribution
posted on 2020-10-16, 20:12 authored by Neïla Terzi, Saïda Ben Yaghlane, Nejm-Eddine Jaïdane, Gilberte Chambaud, Majdi Hochlaf
We use accurate ab initio methodologies at the Coupled Cluster level to compute the stable forms of AlxOyq+ (x = 1, 2; y = 1, 2; q = 0–3) species for which we derive an accurate set of geometrical and vibrational spectroscopic data. We also determine their adiabatic single, double, and triple ionization energies. These spectroscopic and thermodynamical data may help for identifying these species in laboratory, in astrophysical media, and in plasma and confirm previous observations of multi-charged AlxOy clusters by Atom Probe Tomography (ATP) coupled to mass spectrometry. They should help for identifying and understanding the complex chemical processes occurring during the Al2O3 growth in laboratory and in astrophysical media and those taking place at the degradation of Al-containing materials by high temperature corrosion/oxidation.