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Gas‐Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al 2 O 3 ) 1–6 AlO 2 −
Author(s) -
Song Xiaowei,
Fagiani Matias R.,
Gewinner Sandy,
Schöllkopf Wieland,
Asmis Knut R.,
Bischoff Florian A.,
Berger Fabian,
Sauer Joachim
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700089
Subject(s) - infrared spectroscopy , spectroscopy , photodissociation , ion , chemistry , amorphous solid , analytical chemistry (journal) , phase (matter) , molecular vibration , infrared , ground state , density functional theory , range (aeronautics) , atomic physics , molecular physics , materials science , crystallography , molecule , computational chemistry , physics , optics , photochemistry , organic chemistry , chromatography , quantum mechanics , composite material
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 (Al 2 O 3 ) n AlO 2 − with n= 1–6. The infrared photodissociation spectra of the D 2 ‐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 C 3 v ground‐state structure. Locating the global minima of the larger systems proves challenging.