Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2 O3 )1-6 AlO2.
Xiaowei SongMatias R FagianiSandy GewinnerWieland SchöllkopfKnut R AsmisFlorian A BischoffFabian BergerJoachim SauerPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2017)
We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory to probe how the structural variability of alumina manifests itself in the structures of the gas-phase clusters (Al2 O3 )n AlO2- with n=1-6. The infrared photodissociation spectra of the D2 -tagged complexes, measured in the fingerprint spectral range (400-1200 cm-1 ), are rich in spectral features and start approaching the vibrational spectrum of amorphous alumina particles for n>4. Aided by a genetic algorithm, we find a trend towards the formation of irregular structures for larger n, with the exception of n=4, which exhibits a C3v ground-state structure. Locating the global minima of the larger systems proves challenging.
Keyphrases
- density functional theory
- high resolution
- molecular dynamics
- optical coherence tomography
- solid state
- single molecule
- machine learning
- deep learning
- ionic liquid
- genome wide
- dual energy
- room temperature
- mass spectrometry
- quantum dots
- copy number
- dna methylation
- magnetic resonance imaging
- magnetic resonance
- quality control