Neutral and Multicharged Ions of Small Aluminum Oxides: Structures, Spectroscopy, and Energetics.
Neïla TerziSaïda Ben YaghlaneNejm-Eddine JaïdaneGilberte ChambaudMajdi HochlafPublished in: The journal of physical chemistry. A (2020)
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.
Keyphrases
- high resolution
- high temperature
- mass spectrometry
- molecular docking
- electronic health record
- density functional theory
- gas chromatography
- big data
- quantum dots
- molecular dynamics
- liquid chromatography
- hydrogen peroxide
- data analysis
- artificial intelligence
- capillary electrophoresis
- electron transfer
- nitric oxide
- raman spectroscopy
- deep learning
- energy transfer